2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitro-phenyl)-3-[(phenylmethyl)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-[(phenylmethyl)amino]-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(benzylamino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitro-phenyl)-3-sulfanyl-prop-2-en-1-one CAS Name: 2-[3-(hydroxymethyl)-1-pyridin-1-iumyl]-3-mercapto-1-(4-methyl-3-nitrophenyl)-3-[(phenylmethyl)amino]-2-propen-1-one IUPAC Name: 3-(benzylamino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitrophenyl)-3-sulfanylprop-2-en-1-one Traditional Name: 3-(benzylamino)-3-mercapto-1-(4-methyl-3-nitro-phenyl)-2-(3-methylolpyridin-1-ium-1-yl)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(NCC2=CC=CC=C2)S)[N+]3=CC=CC(=C3)CO)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)C(=C(NCC2=CC=CC=C2)S)[N+]3=CC=CC(=C3)CO)[N+](=O)[O-]

InChI

InChI=1S/C23H21N3O4S/c1-16-9-10-19(12-20(16)26(29)30)22(28)21(25-11-5-8-18(14-25)15-27)23(31)24-13-17-6-3-2-4-7-17/h2-12,14,27H,13,15H2,1H3,(H-,24,28,31)/p+1