3-[(3-methylphenyl)amino]-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 3-[(3-methylphenyl)amino]-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(3-methylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanyl-prop-2-en-1-one CAS Name: 3-mercapto-3-(3-methylanilino)-2-(3-methyl-1-pyridin-1-iumyl)-1-(4-nitrophenyl)-2-propen-1-one IUPAC Name: 3-(3-methylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylprop-2-en-1-one Traditional Name: 3-mercapto-2-(3-methylpyridin-1-ium-1-yl)-3-(m-toluidino)-1-(4-nitrophenyl)prop-2-en-1-one Formula: C22H20N3O3S+ MolecularWeight: 406.4775

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H19N3O3S/c1-15-5-3-7-18(13-15)23-22(29)20(24-12-4-6-16(2)14-24)21(26)17-8-10-19(11-9-17)25(27)28/h3-14H,1-2H3,(H-,23,26,29)/p+1