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

Systemtic Name: 2-oxidanylpropane-1,2,3-tricarboxylate; quinolin-1-ium Openeye Name: quinolin-1-ium citrate CAS Name: 2-hydroxypropane-1,2,3-tricarboxylate; quinolin-1-ium IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylate; quinolin-1-ium Traditional Name: quinolin-1-ium citrate Formula: C33H29N3O7 MolecularWeight: 579.59926

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=CC=[NH+]2.C1=CC=C2C(=C1)C=CC=[NH+]2.C1=CC=C2C(=C1)C=CC=[NH+]2.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

Isomeric SMILES

C1=CC=C2C(=C1)C=CC=[NH+]2.C1=CC=C2C(=C1)C=CC=[NH+]2.C1=CC=C2C(=C1)C=CC=[NH+]2.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

InChI

InChI=1S/3C9H7N.C6H8O7/c3*1-2-6-9-8(4-1)5-3-7-10-9;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*1-7H;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)