3-[(2Z)-2-[(1-ethyl-7-methyl-quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

Systemtic Name: 3-[(2Z)-2-[(1-ethyl-7-methyl-quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2Z)-2-[(1-ethyl-7-methyl-quinolin-1-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2Z)-2-[(1-ethyl-7-methyl-2-quinolin-1-iumyl)methylidene]-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2Z)-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2Z)-2-[(1-ethyl-7-methyl-quinolin-1-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C23H24N2O3S2 MolecularWeight: 440.57826

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(C=CC2=C1C=C(C=C2)C)C=C3N(C4=CC=CC=C4S3)CCCS(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(C=CC2=C1C=C(C=C2)C)/C=C\3/N(C4=CC=CC=C4S3)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C23H24N2O3S2/c1-3-24-19(12-11-18-10-9-17(2)15-21(18)24)16-23-25(13-6-14-30(26,27)28)20-7-4-5-8-22(20)29-23/h4-5,7-12,15-16H,3,6,13-14H2,1-2H3