2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitro-phenyl)-3-[(2-methylphenyl)amino]-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitro-phenyl)-3-[(2-methylphenyl)amino]-3-sulfanyl-prop-2-en-1-one Openeye Name: 2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(2-methylanilino)-1-(4-methyl-3-nitro-phenyl)-3-sulfanyl-prop-2-en-1-one CAS Name: 2-[3-(hydroxymethyl)-1-pyridin-1-iumyl]-3-mercapto-3-(2-methylanilino)-1-(4-methyl-3-nitrophenyl)-2-propen-1-one IUPAC Name: 2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(2-methylanilino)-1-(4-methyl-3-nitrophenyl)-3-sulfanylprop-2-en-1-one Traditional Name: 3-mercapto-1-(4-methyl-3-nitro-phenyl)-2-(3-methylolpyridin-1-ium-1-yl)-3-(o-toluidino)prop-2-en-1-one Formula: C23H22N3O4S+ MolecularWeight: 436.50348

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C(=C(NC2=CC=CC=C2C)S)[N+]3=CC=CC(=C3)CO)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)C(=C(NC2=CC=CC=C2C)S)[N+]3=CC=CC(=C3)CO)[N+](=O)[O-]

InChI

InChI=1S/C23H21N3O4S/c1-15-6-3-4-8-19(15)24-23(31)21(25-11-5-7-17(13-25)14-27)22(28)18-10-9-16(2)20(12-18)26(29)30/h3-13,27H,14H2,1-2H3,(H-,24,28,31)/p+1