4-methylbenzenesulfonate; (2Z)-3-methyl-2-(1-methyl-1H-quinolin-1-ium-2-ylidene)-1,3-benzothiazole

Systemtic Name: 4-methylbenzenesulfonate; (2Z)-3-methyl-2-(1-methyl-1H-quinolin-1-ium-2-ylidene)-1,3-benzothiazole Openeye Name: 4-methylbenzenesulfonate; (2Z)-3-methyl-2-(1-methyl-1H-quinolin-1-ium-2-ylidene)-1,3-benzothiazole CAS Name: 4-methylbenzenesulfonate; (2Z)-3-methyl-2-(1-methyl-1H-quinolin-1-ium-2-ylidene)-1,3-benzothiazole IUPAC Name: 4-methylbenzenesulfonate; (2Z)-3-methyl-2-(1-methyl-1H-quinolin-1-ium-2-ylidene)-1,3-benzothiazole Traditional Name: (2Z)-3-methyl-2-(1-methyl-1H-quinolin-1-ium-2-ylidene)-1,3-benzothiazole tosylate Formula: C25H24N2O3S2 MolecularWeight: 464.59966

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[NH+]1C(=C2N(C3=CC=CC=C3S2)C)C=CC4=CC=CC=C41

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[NH+]1/C(=C\2/N(C3=CC=CC=C3S2)C)/C=CC4=CC=CC=C41

InChI

InChI=1S/C18H16N2S.C7H8O3S/c1-19-14-8-4-3-7-13(14)11-12-16(19)18-20(2)15-9-5-6-10-17(15)21-18;1-6-2-4-7(5-3-6)11(8,9)10/h3-12H,1-2H3;2-5H,1H3,(H,8,9,10)/b18-16-;