3-[(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

Systemtic Name: 3-[(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2Z)-2-[(1,6-dimethyl-2-quinolin-1-iumyl)methylidene]-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C22H22N2O3S2 MolecularWeight: 426.55168

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)[N+](=C(C=C2)C=C3N(C4=CC=CC=C4S3)CCCS(=O)(=O)[O-])C

Isomeric SMILES

CC1=CC2=C(C=C1)[N+](=C(C=C2)/C=C\3/N(C4=CC=CC=C4S3)CCCS(=O)(=O)[O-])C

InChI

InChI=1S/C22H22N2O3S2/c1-16-8-11-19-17(14-16)9-10-18(23(19)2)15-22-24(12-5-13-29(25,26)27)20-6-3-4-7-21(20)28-22/h3-4,6-11,14-15H,5,12-13H2,1-2H3