1-(4-tert-butylphenyl)-3-[(3-chloranyl-2-methyl-phenyl)amino]-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 1-(4-tert-butylphenyl)-3-[(3-chloranyl-2-methyl-phenyl)amino]-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanyl-prop-2-en-1-one Openeye Name: 1-(4-tert-butylphenyl)-3-(3-chloro-2-methyl-anilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanyl-prop-2-en-1-one CAS Name: 1-(4-tert-butylphenyl)-3-(3-chloro-2-methylanilino)-3-mercapto-2-(3-methyl-1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: 1-(4-tert-butylphenyl)-3-(3-chloro-2-methylanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylprop-2-en-1-one Traditional Name: 1-(4-tert-butylphenyl)-3-(3-chloro-2-methyl-anilino)-3-mercapto-2-(3-methylpyridin-1-ium-1-yl)prop-2-en-1-one Formula: C26H28ClN2OS+ MolecularWeight: 452.03132

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C[N+](=CC=C1)C(=C(NC2=C(C(=CC=C2)Cl)C)S)C(=O)C3=CC=C(C=C3)C(C)(C)C

Isomeric SMILES

CC1=C[N+](=CC=C1)C(=C(NC2=C(C(=CC=C2)Cl)C)S)C(=O)C3=CC=C(C=C3)C(C)(C)C

InChI

InChI=1S/C26H27ClN2OS/c1-17-8-7-15-29(16-17)23(25(31)28-22-10-6-9-21(27)18(22)2)24(30)19-11-13-20(14-12-19)26(3,4)5/h6-16H,1-5H3,(H-,28,30,31)/p+1