3-[(2E)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

Systemtic Name: 3-[(2E)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2E)-2-[(1-methylquinolin-1-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2E)-2-[(1-methyl-2-quinolin-1-iumyl)methylidene]-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2E)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2E)-2-[(1-methylquinolin-1-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C21H20N2O3S2 MolecularWeight: 412.5251

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(C=CC2=CC=CC=C21)C=C3N(C4=CC=CC=C4S3)CCCS(=O)(=O)[O-]

Isomeric SMILES

C[N+]1=C(C=CC2=CC=CC=C21)/C=C/3\N(C4=CC=CC=C4S3)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C21H20N2O3S2/c1-22-17(12-11-16-7-2-3-8-18(16)22)15-21-23(13-6-14-28(24,25)26)19-9-4-5-10-20(19)27-21/h2-5,7-12,15H,6,13-14H2,1H3