2-[3-(2-oxidanylisoquinolin-2-ium-7-yl)propanoylamino]benzoate

Systemtic Name: 2-[3-(2-oxidanylisoquinolin-2-ium-7-yl)propanoylamino]benzoate Openeye Name: 2-[3-(2-hydroxyisoquinolin-2-ium-7-yl)propanoylamino]benzoate CAS Name: 2-[[3-(2-hydroxy-7-isoquinolin-2-iumyl)-1-oxopropyl]amino]benzoate IUPAC Name: 2-[3-(2-hydroxyisoquinolin-2-ium-7-yl)propanoylamino]benzoate Traditional Name: 2-[3-(2-hydroxyisoquinolin-2-ium-7-yl)propanoylamino]benzoate Formula: C19H16N2O4 MolecularWeight: 336.34134

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(=O)[O-])NC(=O)CCC2=CC3=C(C=C2)C=C[N+](=C3)O

Isomeric SMILES

C1=CC=C(C(=C1)C(=O)[O-])NC(=O)CCC2=CC3=C(C=C2)C=C[N+](=C3)O

InChI

InChI=1S/C19H16N2O4/c22-18(20-17-4-2-1-3-16(17)19(23)24)8-6-13-5-7-14-9-10-21(25)12-15(14)11-13/h1-5,7,9-12H,6,8H2,(H2-,20,22,23,24,25)