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

Systemtic Name: 1-(3,4-dichlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-[(phenylmethyl)amino]-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(benzylamino)-1-(3,4-dichlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanyl-prop-2-en-1-one CAS Name: 1-(3,4-dichlorophenyl)-3-mercapto-2-(3-methyl-1-pyridin-1-iumyl)-3-[(phenylmethyl)amino]-2-propen-1-one IUPAC Name: 3-(benzylamino)-1-(3,4-dichlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylprop-2-en-1-one Traditional Name: 3-(benzylamino)-1-(3,4-dichlorophenyl)-3-mercapto-2-(3-methylpyridin-1-ium-1-yl)prop-2-en-1-one Formula: C22H19Cl2N2OS+ MolecularWeight: 430.37006

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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)Cl)Cl

Isomeric SMILES

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

InChI

InChI=1S/C22H18Cl2N2OS/c1-15-6-5-11-26(14-15)20(21(27)17-9-10-18(23)19(24)12-17)22(28)25-13-16-7-3-2-4-8-16/h2-12,14H,13H2,1H3,(H-,25,27,28)/p+1