(E)-2-isoquinolin-2-ium-2-yl-3-[(3-methylphenyl)amino]-1-phenyl-3-sulfanyl-prop-2-en-1-one

Systemtic Name: (E)-2-isoquinolin-2-ium-2-yl-3-[(3-methylphenyl)amino]-1-phenyl-3-sulfanyl-prop-2-en-1-one Openeye Name: (E)-2-isoquinolin-2-ium-2-yl-3-(3-methylanilino)-1-phenyl-3-sulfanyl-prop-2-en-1-one CAS Name: (E)-2-(2-isoquinolin-2-iumyl)-3-mercapto-3-(3-methylanilino)-1-phenyl-2-propen-1-one IUPAC Name: (E)-2-isoquinolin-2-ium-2-yl-3-(3-methylanilino)-1-phenyl-3-sulfanylprop-2-en-1-one Traditional Name: (E)-2-isoquinolin-2-ium-2-yl-3-mercapto-3-(m-toluidino)-1-phenyl-prop-2-en-1-one Formula: C25H21N2OS+ MolecularWeight: 397.51204

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC(=C(C(=O)C2=CC=CC=C2)[N+]3=CC4=CC=CC=C4C=C3)S

Isomeric SMILES

CC1=CC(=CC=C1)N/C(=C(/C(=O)C2=CC=CC=C2)\[N+]3=CC4=CC=CC=C4C=C3)/S

InChI

InChI=1S/C25H20N2OS/c1-18-8-7-13-22(16-18)26-25(29)23(24(28)20-10-3-2-4-11-20)27-15-14-19-9-5-6-12-21(19)17-27/h2-17H,1H3,(H-,26,28,29)/p+1