3-{2-[(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate
Chemical Structure Depiction of
3-{2-[(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate
3-{2-[(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate
Compound characteristics
| Compound ID: | 3853-0089 |
| Compound Name: | 3-{2-[(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate |
| Molecular Weight: | 412.53 |
| Molecular Formula: | C21 H20 N2 O3 S2 |
| Smiles: | CN1C=C/C(=C/c2[n+](CCCS([O-])(=O)=O)c3ccccc3s2)c2ccccc12 |
| Stereo: | ACHIRAL |
| logP: | 2.1017 |
| logD: | 2.1017 |
| logSw: | -2.8463 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 45.692 |
| InChI Key: | XHJAABZMBBCGAN-UHFFFAOYSA-N |