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

Systemtic Name: 1-(3,4-dimethylphenyl)-3-[(phenylmethyl)amino]-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(benzylamino)-1-(3,4-dimethylphenyl)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one CAS Name: 1-(3,4-dimethylphenyl)-3-mercapto-3-[(phenylmethyl)amino]-2-(1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: 3-(benzylamino)-1-(3,4-dimethylphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-en-1-one Traditional Name: 3-(benzylamino)-1-(3,4-dimethylphenyl)-3-mercapto-2-pyridin-1-ium-1-yl-prop-2-en-1-one Formula: C23H23N2OS+ MolecularWeight: 375.50652

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C(=C(NCC2=CC=CC=C2)S)[N+]3=CC=CC=C3)C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)C(=C(NCC2=CC=CC=C2)S)[N+]3=CC=CC=C3)C

InChI

InChI=1S/C23H22N2OS/c1-17-11-12-20(15-18(17)2)22(26)21(25-13-7-4-8-14-25)23(27)24-16-19-9-5-3-6-10-19/h3-15H,16H2,1-2H3,(H-,24,26,27)/p+1