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

Systemtic Name: 3-[(2,3-dimethylphenyl)amino]-2-isoquinolin-2-ium-2-yl-1-(4-nitrophenyl)-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(2,3-dimethylanilino)-2-isoquinolin-2-ium-2-yl-1-(4-nitrophenyl)-3-sulfanyl-prop-2-en-1-one CAS Name: 3-(2,3-dimethylanilino)-2-(2-isoquinolin-2-iumyl)-3-mercapto-1-(4-nitrophenyl)-2-propen-1-one IUPAC Name: 3-(2,3-dimethylanilino)-2-isoquinolin-2-ium-2-yl-1-(4-nitrophenyl)-3-sulfanylprop-2-en-1-one Traditional Name: 3-(2,3-dimethylanilino)-2-isoquinolin-2-ium-2-yl-3-mercapto-1-(4-nitrophenyl)prop-2-en-1-one Formula: C26H22N3O3S+ MolecularWeight: 456.53618

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H21N3O3S/c1-17-6-5-9-23(18(17)2)27-26(33)24(25(30)20-10-12-22(13-11-20)29(31)32)28-15-14-19-7-3-4-8-21(19)16-28/h3-16H,1-2H3,(H-,27,30,33)/p+1