2-[(1-isoquinolin-3-yl-1-methyl-2-oxidanylidene-pyridin-1-ium-4-yl)methylamino]benzoic acid

Systemtic Name: 2-[(1-isoquinolin-3-yl-1-methyl-2-oxidanylidene-pyridin-1-ium-4-yl)methylamino]benzoic acid Openeye Name: 2-[[1-(3-isoquinolyl)-1-methyl-2-oxo-pyridin-1-ium-4-yl]methylamino]benzoic acid CAS Name: 2-[[1-(3-isoquinolinyl)-1-methyl-2-oxo-4-pyridin-1-iumyl]methylamino]benzoic acid IUPAC Name: 2-[(1-isoquinolin-3-yl-1-methyl-2-oxopyridin-1-ium-4-yl)methylamino]benzoic acid Traditional Name: 2-[[1-(3-isoquinolyl)-2-keto-1-methyl-pyridin-1-ium-4-yl]methylamino]benzoic acid Formula: C23H20N3O3+ MolecularWeight: 386.4232

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(C=CC(=CC1=O)CNC2=CC=CC=C2C(=O)O)C3=CC4=CC=CC=C4C=N3

Isomeric SMILES

C[N+]1(C=CC(=CC1=O)CNC2=CC=CC=C2C(=O)O)C3=CC4=CC=CC=C4C=N3

InChI

InChI=1S/C23H19N3O3/c1-26(21-13-17-6-2-3-7-18(17)15-25-21)11-10-16(12-22(26)27)14-24-20-9-5-4-8-19(20)23(28)29/h2-13,15,24H,14H2,1H3/p+1