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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H19N3O3S/c1-16-6-5-13-24(15-16)20(22(29)23-14-17-7-3-2-4-8-17)21(26)18-9-11-19(12-10-18)25(27)28/h2-13,15H,14H2,1H3,(H-,23,26,29)/p+1