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

Systemtic Name: 1-(3-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-[(phenylmethyl)amino]-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(benzylamino)-1-(3-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanyl-prop-2-en-1-one CAS Name: 1-(3-chlorophenyl)-3-mercapto-2-(3-methyl-1-pyridin-1-iumyl)-3-[(phenylmethyl)amino]-2-propen-1-one IUPAC Name: 3-(benzylamino)-1-(3-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylprop-2-en-1-one Traditional Name: 3-(benzylamino)-1-(3-chlorophenyl)-3-mercapto-2-(3-methylpyridin-1-ium-1-yl)prop-2-en-1-one Formula: C22H20ClN2OS+ MolecularWeight: 395.925

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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(=CC=C3)Cl

Isomeric SMILES

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

InChI

InChI=1S/C22H19ClN2OS/c1-16-7-6-12-25(15-16)20(21(26)18-10-5-11-19(23)13-18)22(27)24-14-17-8-3-2-4-9-17/h2-13,15H,14H2,1H3,(H-,24,26,27)/p+1