3-{2-[(5-chloro-3-ethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-6-methylquinolin-1-ium-1-yl}propane-1-sulfonate
Chemical Structure Depiction of
3-{2-[(5-chloro-3-ethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-6-methylquinolin-1-ium-1-yl}propane-1-sulfonate
3-{2-[(5-chloro-3-ethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-6-methylquinolin-1-ium-1-yl}propane-1-sulfonate
Compound characteristics
| Compound ID: | 5984-0261 |
| Compound Name: | 3-{2-[(5-chloro-3-ethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-6-methylquinolin-1-ium-1-yl}propane-1-sulfonate |
| Molecular Weight: | 475.03 |
| Molecular Formula: | C23 H23 Cl N2 O3 S2 |
| Smiles: | CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CCCS([O-])(=O)=O)Sc2ccc(cc12)[Cl] |
| Stereo: | ACHIRAL |
| logP: | 4.5481 |
| logD: | 4.5481 |
| logSw: | -4.4991 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 44.602 |
| InChI Key: | AGGCKUUGAWMAPD-UHFFFAOYSA-N |