6172
 OpenBabel05082101102D

 99 96  0  0  0  0  0  0  0  0999 V2000
    6.3491    5.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    6.3491    2.5000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    6.3491    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    6.5991   11.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   10.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   10.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   13.2690    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9292    9.7690    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2690    9.7690    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.4651   12.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632   10.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   13.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8312   14.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8312   12.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    9.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4292   10.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4292    8.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690   10.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    8.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   11.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    9.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   14.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312   14.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8312   12.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    9.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4292   10.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    9.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   11.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   10.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    9.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    9.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    8.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    8.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531   13.3516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8546   12.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617   10.7439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647   10.7439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335   10.7439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365   10.7439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092   13.1864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8078   13.8766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4138   14.3471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7235   14.7456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486   12.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9388   11.7924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967    8.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938    8.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5369   11.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8466   10.8471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9543    9.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9543    8.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    8.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    8.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   11.0335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   10.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    8.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    9.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6772   11.1864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0757   11.8766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    9.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    9.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    9.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    9.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8172   14.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   15.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5772   14.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312   14.7550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2112   14.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312   13.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8312   11.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4512   12.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8312   13.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9713    9.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982   10.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3513   10.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4292   10.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0492   10.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4292   11.2550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    7.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2392    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4662    8.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   10.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    9.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   11.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   12.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   11.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    8.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    7.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    8.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    8.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    7.6490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 22  1  0  0  0  0
  4 34  1  0  0  0  0
  5 23  1  0  0  0  0
  5 35  1  0  0  0  0
  6 24  1  0  0  0  0
  6 36  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 23  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 24  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 25  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 26  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 27  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 28  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 29  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 30  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 31  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 32  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 33  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 27 78  1  0  0  0  0
 28 79  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 29 82  1  0  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 30 85  1  0  0  0  0
 30 86  1  0  0  0  0
 30 87  1  0  0  0  0
 31 88  1  0  0  0  0
 31 89  1  0  0  0  0
 31 90  1  0  0  0  0
 32 91  1  0  0  0  0
 32 92  1  0  0  0  0
 32 93  1  0  0  0  0
 33 94  1  0  0  0  0
 33 95  1  0  0  0  0
 33 96  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 97  1  0  0  0  0
 38 39  1  0  0  0  0
 38 98  1  0  0  0  0
 39 99  1  0  0  0  0
M  CHG  6   1  -1   2  -1   3  -1   7   1   8   1   9   1
M  END
>  <PUBCHEM_COMPOUND_CID>
6172

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
489

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAwAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAAAAAACAThkAYyBoMABACAACBCAAACCAAgIAAIiAAOiIgPJyKEMRqDOCKlwBWaqAeAYAwAAAAACAAAQAAAAAAQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2,3-bis[2-(triethylammonio)ethoxy]phenoxy]ethyl-triethyl-ammonium;triiodide

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[2,3-bis[2-(triethylammonio)ethoxy]phenoxy]ethyl-triethylammonium;triiodide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2,3-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium;triiodide

>  <PUBCHEM_IUPAC_NAME>
2-[2,3-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium;triiodide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2,3-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethyl-azanium;triiodide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2,3-bis[2-(triethylammonio)ethoxy]phenoxy]ethyl-triethyl-ammonium;triiodide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H60N3O3.3HI/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9;;;/h19-21H,10-18,22-27H2,1-9H3;3*1H/q+3;;;/p-3

>  <PUBCHEM_IUPAC_INCHIKEY>
REEUVFCVXKWOFE-UHFFFAOYSA-K

>  <PUBCHEM_EXACT_MASS>
891.1769

>  <PUBCHEM_MOLECULAR_FORMULA>
C30H60I3N3O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
891.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC[N+](CC)(CC)CCOC1=C(C(=CC=C1)OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC.[I-].[I-].[I-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC[N+](CC)(CC)CCOC1=C(C(=CC=C1)OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC.[I-].[I-].[I-]

>  <PUBCHEM_CACTVS_TPSA>
27.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
891.1769

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
39

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
4

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
34  35  8
34  36  8
35  37  8
36  38  8
37  39  8
38  39  8

$$$$
