5-(isoquinolin-2-ium-1-ylmethyl)pyridine-2,3-dicarboxylic acid bromide

Systemtic Name: 5-(isoquinolin-2-ium-1-ylmethyl)pyridine-2,3-dicarboxylic acid bromide Openeye Name: 5-(isoquinolin-2-ium-1-ylmethyl)pyridine-2,3-dicarboxylic acid bromide CAS Name: 5-(1-isoquinolin-2-iumylmethyl)pyridine-2,3-dicarboxylic acid bromide IUPAC Name: 5-(isoquinolin-2-ium-1-ylmethyl)pyridine-2,3-dicarboxylic acid bromide Traditional Name: 5-(isoquinolin-2-ium-1-ylmethyl)quinolinic acid bromide Formula: C17H13BrN2O4 MolecularWeight: 389.20012

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=C[NH+]=C2CC3=CN=C(C(=C3)C(=O)O)C(=O)O.[Br-]

Isomeric SMILES

C1=CC=C2C(=C1)C=C[NH+]=C2CC3=CN=C(C(=C3)C(=O)O)C(=O)O.[Br-]

InChI

InChI=1S/C17H12N2O4.BrH/c20-16(21)13-7-10(9-19-15(13)17(22)23)8-14-12-4-2-1-3-11(12)5-6-18-14;/h1-7,9H,8H2,(H,20,21)(H,22,23);1H