3-[2-{2-[acetyl(phenyl)amino]ethenyl}-5-(ethoxycarbonyl)-1-ethyl-1H-benzimidazol-3-ium-3-yl]propane-1-sulfonate
Chemical Structure Depiction of
3-[2-{2-[acetyl(phenyl)amino]ethenyl}-5-(ethoxycarbonyl)-1-ethyl-1H-benzimidazol-3-ium-3-yl]propane-1-sulfonate
3-[2-{2-[acetyl(phenyl)amino]ethenyl}-5-(ethoxycarbonyl)-1-ethyl-1H-benzimidazol-3-ium-3-yl]propane-1-sulfonate
Compound characteristics
| Compound ID: | 0433-0009 |
| Compound Name: | 3-[2-{2-[acetyl(phenyl)amino]ethenyl}-5-(ethoxycarbonyl)-1-ethyl-1H-benzimidazol-3-ium-3-yl]propane-1-sulfonate |
| Molecular Weight: | 499.59 |
| Molecular Formula: | C25 H29 N3 O6 S |
| Smiles: | CCn1c2ccc(cc2[n+](CCCS([O-])(=O)=O)c1/C=C/N(C(C)=O)c1ccccc1)C(=O)OCC |
| Stereo: | ACHIRAL |
| logP: | 1.8992 |
| logD: | 1.8992 |
| logSw: | -2.5012 |
| Hydrogen bond acceptors count: | 10 |
| Polar surface area: | 82.353 |
| InChI Key: | XENONHKIYRGPAD-UHFFFAOYSA-N |