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

Systemtic Name: ethyl 4-[[4-(1-ethylpyridin-1-ium-4-yl)carbonyl-1-oxidanylidene-2H-isoquinolin-3-yl]amino]benzoate Openeye Name: ethyl 4-[[4-(1-ethylpyridin-1-ium-4-carbonyl)-1-oxo-2H-isoquinolin-3-yl]amino]benzoate CAS Name: 4-[[4-[(1-ethyl-4-pyridin-1-iumyl)-oxomethyl]-1-oxo-2H-isoquinolin-3-yl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[4-(1-ethylpyridin-1-ium-4-carbonyl)-1-oxo-2H-isoquinolin-3-yl]amino]benzoate Traditional Name: 4-[[4-(1-ethylpyridin-1-ium-4-carbonyl)-1-keto-2H-isoquinolin-3-yl]amino]benzoic acid ethyl ester Formula: C26H24N3O4+ MolecularWeight: 442.48646

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=CC=C(C=C1)C(=O)C2=C(NC(=O)C3=CC=CC=C32)NC4=CC=C(C=C4)C(=O)OCC

Isomeric SMILES

CC[N+]1=CC=C(C=C1)C(=O)C2=C(NC(=O)C3=CC=CC=C32)NC4=CC=C(C=C4)C(=O)OCC

InChI

InChI=1S/C26H23N3O4/c1-3-29-15-13-17(14-16-29)23(30)22-20-7-5-6-8-21(20)25(31)28-24(22)27-19-11-9-18(10-12-19)26(32)33-4-2/h5-16H,3-4H2,1-2H3,(H-,27,28,30,31,32)/p+1