barium(2+); oxidanylidenezirconium(2+); 2-oxidanylpropane-1,2,3-tricarboxylate

Systemtic Name: barium(2+); oxidanylidenezirconium(2+); 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: barium(2+); oxozirconium(2+); tetracitrate CAS Name: barium(2+); 2-hydroxypropane-1,2,3-tricarboxylate; oxozirconium(2+) IUPAC Name: barium(2+); 2-hydroxypropane-1,2,3-tricarboxylate; oxozirconium(2+) Traditional Name: barium(2+); ketozirconium(2+); tetracitrate Formula: C24H20Ba3O31Zr3 MolecularWeight: 1490.05

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Descriptors Computed from Structure

Canonical SMILES:

C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O=[Zr+2].O=[Zr+2].O=[Zr+2].[Ba+2].[Ba+2].[Ba+2]

Isomeric SMILES

C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O=[Zr+2].O=[Zr+2].O=[Zr+2].[Ba+2].[Ba+2].[Ba+2]

InChI

InChI=1S/4C6H8O7.3Ba.3O.3Zr/c4*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;;;/h4*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;;;;;/q;;;;3*+2;;;;3*+2/p-12