3-(5-cyano-1-ethyl-2-methyl-1H-benzimidazol-3-ium-3-yl)propane-1-sulfonate
Chemical Structure Depiction of
3-(5-cyano-1-ethyl-2-methyl-1H-benzimidazol-3-ium-3-yl)propane-1-sulfonate
3-(5-cyano-1-ethyl-2-methyl-1H-benzimidazol-3-ium-3-yl)propane-1-sulfonate
Compound characteristics
| Compound ID: | 8012-9398 |
| Compound Name: | 3-(5-cyano-1-ethyl-2-methyl-1H-benzimidazol-3-ium-3-yl)propane-1-sulfonate |
| Molecular Weight: | 307.37 |
| Molecular Formula: | C14 H17 N3 O3 S |
| Smiles: | CCn1c2ccc(C#N)cc2[n+](CCCS([O-])(=O)=O)c1C |
| Stereo: | ACHIRAL |
| logP: | 0.1532 |
| logD: | 0.1532 |
| logSw: | -1.9461 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 63.933 |
| InChI Key: | BYSHIRLWRJNDLW-UHFFFAOYSA-N |