Benzyldimethyloctylammonium chloride
| Common Name: |
Benzyldimethyloctylammonium chloride |
| IUPAC Name: |
benzyl-dimethyl-octylazanium;chloride |
| Molecular Formula: |
C17H30ClN |
| SMILES: |
CCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-] |
| Inchi: |
1S/C17H30N.ClH/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17;/h9-11,13-14H,4-8,12,15-16H2,1-3H3;1H/q+1;/p-1 |
| Inchi Key: |
PXFDQFDPXWHEEP-UHFFFAOYSA-M |
| Cas No: |
959-55-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
283.88 |
| Mass (g/mol) |
283.207 |
| Molar Refractivity |
87.71 |
| Net Charge |
|
| HBD |
|
| HBA |
0 |
| Rt Bonds |
9 |
| Rings |
1 |
| TPSA |
0.00 |
| Hetero Atoms |
|
| Heavy Atoms |
19 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.65 |
| LogP |
|
| iLOGP |
-0.91 |
| XLOGP3 |
5.99 |
| WLOGP |
1.48 |
| MLOGP |
0.90 |
| ESOL Log S |
-5.01 |
| ESOL Solubility (mg/ml) |
0.003 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.77 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-6.86 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Poorly soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-3.78 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
0 |
| Plasm Protein Binding |
0.486 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.772 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
1 |
