3-{2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3(2H)-yl}propane-1-sulfonate
Chemical Structure Depiction of
3-{2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3(2H)-yl}propane-1-sulfonate
3-{2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3(2H)-yl}propane-1-sulfonate
Compound characteristics
Compound ID: | 7165-0222 |
Compound Name: | 3-{2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3(2H)-yl}propane-1-sulfonate |
Molecular Weight: | 454.61 |
Molecular Formula: | C24 H26 N2 O3 S2 |
Smiles: | CC[n+]1c(\C=C2/N(CCCS([O-])(=O)=O)c3cc(C)ccc3S2)ccc2cc(C)ccc12 |
Stereo: | ACHIRAL |
logP: | 4.5115 |
logD: | 4.5115 |
logSw: | -4.3535 |
Hydrogen bond acceptors count: | 6 |
Polar surface area: | 44.602 |
InChI Key: | WZUVGBPLPGVISO-UHFFFAOYSA-N |