cinnolin-2-ium; 2-oxidanylpropane-1,2,3-tricarboxylate

Systemtic Name: cinnolin-2-ium; 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: cinnolin-2-ium citrate CAS Name: cinnolin-2-ium; 2-hydroxypropane-1,2,3-tricarboxylate IUPAC Name: cinnolin-2-ium; 2-hydroxypropane-1,2,3-tricarboxylate Traditional Name: cinnolin-2-ium citrate Formula: C30H26N6O7 MolecularWeight: 582.56344

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=C[NH+]=N2.C1=CC=C2C(=C1)C=C[NH+]=N2.C1=CC=C2C(=C1)C=C[NH+]=N2.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

Isomeric SMILES

C1=CC=C2C(=C1)C=C[NH+]=N2.C1=CC=C2C(=C1)C=C[NH+]=N2.C1=CC=C2C(=C1)C=C[NH+]=N2.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

InChI

InChI=1S/3C8H6N2.C6H8O7/c3*1-2-4-8-7(3-1)5-6-9-10-8;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*1-6H;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)