2-oxidanylpropane-1,2,3-tricarboxylate; quinolin-1-ium-8-ol

Systemtic Name: 2-oxidanylpropane-1,2,3-tricarboxylate; quinolin-1-ium-8-ol Openeye Name: quinolin-1-ium-8-ol citrate CAS Name: 2-hydroxypropane-1,2,3-tricarboxylate; 8-quinolin-1-iumol IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylate; quinolin-1-ium-8-ol Traditional Name: quinolin-1-ium-8-ol citrate Formula: C33H29N3O10 MolecularWeight: 627.59746

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C(=C1)O)[NH+]=CC=C2.C1=CC2=C(C(=C1)O)[NH+]=CC=C2.C1=CC2=C(C(=C1)O)[NH+]=CC=C2.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

Isomeric SMILES

C1=CC2=C(C(=C1)O)[NH+]=CC=C2.C1=CC2=C(C(=C1)O)[NH+]=CC=C2.C1=CC2=C(C(=C1)O)[NH+]=CC=C2.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

InChI

InChI=1S/3C9H7NO.C6H8O7/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*1-6,11H;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)