2-isoquinolin-2-ium-2-yl-1-(4-methoxyphenyl)-3-[(4-methylphenyl)amino]-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 2-isoquinolin-2-ium-2-yl-1-(4-methoxyphenyl)-3-[(4-methylphenyl)amino]-3-sulfanyl-prop-2-en-1-one Openeye Name: 2-isoquinolin-2-ium-2-yl-1-(4-methoxyphenyl)-3-(4-methylanilino)-3-sulfanyl-prop-2-en-1-one CAS Name: 2-(2-isoquinolin-2-iumyl)-3-mercapto-1-(4-methoxyphenyl)-3-(4-methylanilino)-2-propen-1-one IUPAC Name: 2-isoquinolin-2-ium-2-yl-1-(4-methoxyphenyl)-3-(4-methylanilino)-3-sulfanylprop-2-en-1-one Traditional Name: 2-isoquinolin-2-ium-2-yl-3-mercapto-1-(4-methoxyphenyl)-3-(p-toluidino)prop-2-en-1-one Formula: C26H23N2O2S+ MolecularWeight: 427.53802

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H22N2O2S/c1-18-7-11-22(12-8-18)27-26(31)24(25(29)20-9-13-23(30-2)14-10-20)28-16-15-19-5-3-4-6-21(19)17-28/h3-17H,1-2H3,(H-,27,29,31)/p+1