ethyl 4-[[4-(1-methylpyridin-1-ium-4-yl)carbonyl-1-oxidanylidene-2H-isoquinolin-3-yl]amino]benzoate

Systemtic Name: ethyl 4-[[4-(1-methylpyridin-1-ium-4-yl)carbonyl-1-oxidanylidene-2H-isoquinolin-3-yl]amino]benzoate Openeye Name: ethyl 4-[[4-(1-methylpyridin-1-ium-4-carbonyl)-1-oxo-2H-isoquinolin-3-yl]amino]benzoate CAS Name: 4-[[4-[(1-methyl-4-pyridin-1-iumyl)-oxomethyl]-1-oxo-2H-isoquinolin-3-yl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[4-(1-methylpyridin-1-ium-4-carbonyl)-1-oxo-2H-isoquinolin-3-yl]amino]benzoate Traditional Name: 4-[[1-keto-4-(1-methylpyridin-1-ium-4-carbonyl)-2H-isoquinolin-3-yl]amino]benzoic acid ethyl ester Formula: C25H22N3O4+ MolecularWeight: 428.45988

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC2=C(C3=CC=CC=C3C(=O)N2)C(=O)C4=CC=[N+](C=C4)C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC2=C(C3=CC=CC=C3C(=O)N2)C(=O)C4=CC=[N+](C=C4)C

InChI

InChI=1S/C25H21N3O4/c1-3-32-25(31)17-8-10-18(11-9-17)26-23-21(22(29)16-12-14-28(2)15-13-16)19-6-4-5-7-20(19)24(30)27-23/h4-15H,3H2,1-2H3,(H-,26,27,29,30,31)/p+1