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

Systemtic Name: 2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitro-phenyl)-3-phenylazanyl-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-anilino-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitro-phenyl)-3-sulfanyl-prop-2-en-1-one CAS Name: 3-anilino-2-[3-(hydroxymethyl)-1-pyridin-1-iumyl]-3-mercapto-1-(4-methyl-3-nitrophenyl)-2-propen-1-one IUPAC Name: 3-anilino-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitrophenyl)-3-sulfanylprop-2-en-1-one Traditional Name: 3-anilino-3-mercapto-1-(4-methyl-3-nitro-phenyl)-2-(3-methylolpyridin-1-ium-1-yl)prop-2-en-1-one Formula: C22H20N3O4S+ MolecularWeight: 422.4769

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C(=C(NC2=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(NC2=CC=CC=C2)S)[N+]3=CC=CC(=C3)CO)[N+](=O)[O-]

InChI

InChI=1S/C22H19N3O4S/c1-15-9-10-17(12-19(15)25(28)29)21(27)20(24-11-5-6-16(13-24)14-26)22(30)23-18-7-3-2-4-8-18/h2-13,26H,14H2,1H3,(H-,23,27,30)/p+1