3-{2-[(1,6-dimethylquinolin-2(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate
Chemical Structure Depiction of
3-{2-[(1,6-dimethylquinolin-2(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate
3-{2-[(1,6-dimethylquinolin-2(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate
Compound characteristics
| Compound ID: | 3853-0121 |
| Compound Name: | 3-{2-[(1,6-dimethylquinolin-2(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate |
| Molecular Weight: | 426.56 |
| Molecular Formula: | C22 H22 N2 O3 S2 |
| Smiles: | Cc1ccc2c(C=C/C(=C\c3[n+](CCCS([O-])(=O)=O)c4ccccc4s3)N2C)c1 |
| Stereo: | ACHIRAL |
| logP: | 3.5606 |
| logD: | 3.5606 |
| logSw: | -3.8097 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 45.129 |
| InChI Key: | FGBHNEHVPOBKDU-UHFFFAOYSA-N |