5458167
 OpenBabel05082101102D

 97 96  0  0  0  0  0  0  0  0999 V2000
    6.3491    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    6.5991    6.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    5.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    8.2690    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9292    4.7690    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2690    4.7690    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.4651    7.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    5.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    8.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8312    9.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8312    7.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    4.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4292    5.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4292    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    5.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    4.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.7690    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
    6.8312    9.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8312    7.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    4.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4292    5.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    3.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    8.3516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8546    7.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    5.7439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    5.7439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    5.7439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    5.7439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092    8.1864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8078    8.8766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4138    9.3471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7235    9.7456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486    7.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9388    6.7924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967    3.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938    3.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5369    6.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8466    5.8471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9543    4.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9543    3.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    3.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    3.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    6.0335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    5.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    3.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    4.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6772    6.1864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0757    6.8766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    4.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    4.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    4.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    4.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8172    9.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   10.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5772    9.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312    9.7550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2112    9.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312    8.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8312    6.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4512    7.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8312    8.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9713    4.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982    5.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3513    5.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4292    5.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0492    5.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4292    6.2550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2392    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4662    3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    6.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    7.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    3.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.6490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 20  1  0  0  0  0
  2 32  1  0  0  0  0
  3 21  1  0  0  0  0
  3 33  1  0  0  0  0
  4 22  1  0  0  0  0
  4 34  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 21  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 22  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 23  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 24  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 25  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 26  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 27  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 28  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 29  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 30  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 31  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 25 74  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 26 79  1  0  0  0  0
 27 80  1  0  0  0  0
 27 81  1  0  0  0  0
 27 82  1  0  0  0  0
 28 83  1  0  0  0  0
 28 84  1  0  0  0  0
 28 85  1  0  0  0  0
 29 86  1  0  0  0  0
 29 87  1  0  0  0  0
 29 88  1  0  0  0  0
 30 89  1  0  0  0  0
 30 90  1  0  0  0  0
 30 91  1  0  0  0  0
 31 92  1  0  0  0  0
 31 93  1  0  0  0  0
 31 94  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 95  1  0  0  0  0
 36 37  1  0  0  0  0
 36 96  1  0  0  0  0
 37 97  1  0  0  0  0
M  CHG  4   1  -1   5   1   6   1   7   1
M  END
>  <PUBCHEM_COMPOUND_CID>
5458167

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
489

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAgAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAAAAAACAThkAYyBoMABACAACBCAAACCAAgIAAIiAAOiIgPJyKEMRqDOCKlwBWaqAeAYAwAAAAACAAAQAAAAAAQAACAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H60N3O3.HI/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;1H/q+3;/p-1

>  <PUBCHEM_IUPAC_INCHIKEY>
SHCUVJVACNVUPK-UHFFFAOYSA-M

>  <PUBCHEM_EXACT_MASS>
637.36794

>  <PUBCHEM_MOLECULAR_FORMULA>
C30H60IN3O3+2

>  <PUBCHEM_MOLECULAR_WEIGHT>
637.7

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

>  <PUBCHEM_CACTVS_TPSA>
27.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
637.36794

>  <PUBCHEM_TOTAL_CHARGE>
2

>  <PUBCHEM_HEAVY_ATOM_COUNT>
37

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
32  33  8
32  34  8
33  35  8
34  36  8
35  37  8
36  37  8

$$$$
