2,3-bis(oxidanyl)butanedioate; 1-methylpyridin-1-ium-3-carboxylate

Systemtic Name: 2,3-bis(oxidanyl)butanedioate; 1-methylpyridin-1-ium-3-carboxylate Openeye Name: 2,3-dihydroxybutanedioate; 1-methylpyridin-1-ium-3-carboxylate CAS Name: 2,3-dihydroxybutanedioate; 1-methyl-3-pyridin-1-iumcarboxylate IUPAC Name: 2,3-dihydroxybutanedioate; 1-methylpyridin-1-ium-3-carboxylate Traditional Name: trigonelline tartrate Formula: C11H11NO8-2 MolecularWeight: 285.20694

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CC=CC(=C1)C(=O)[O-].C(C(C(=O)[O-])O)(C(=O)[O-])O

Isomeric SMILES

C[N+]1=CC=CC(=C1)C(=O)[O-].C(C(C(=O)[O-])O)(C(=O)[O-])O

InChI

InChI=1S/C7H7NO2.C4H6O6/c1-8-4-2-3-6(5-8)7(9)10;5-1(3(7)8)2(6)4(9)10/h2-5H,1H3;1-2,5-6H,(H,7,8)(H,9,10)/p-2