tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)

C12H10Ba3O14 — CID 90472924

IUPACtris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Ba+2].[Ba+2].[Ba+2]
InChIInChI=1S/2C6H8O7.3Ba/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6
InChIKeyPAVWOHWZXOQYDB-UHFFFAOYSA-H
MW790.18 g/mol
LogP-11.65
Rot. Bonds10

About tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)

tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate) (PubChem CID 90472924) has the molecular formula C12H10Ba3O14 and a molecular weight of 790.18 g/mol. Its IUPAC name is tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate).

Molecular Properties

Compound Nametris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)
PubChem CID90472924
Molecular FormulaC12H10Ba3O14
Molecular Weight790.18 g/mol
Exact Mass791.72
IUPAC Nametris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Ba+2].[Ba+2].[Ba+2]
InChIInChI=1S/2C6H8O7.3Ba/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6
InChIKeyPAVWOHWZXOQYDB-UHFFFAOYSA-H
XLogP-11.65
TPSA281.24 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.18
LogP ≤ 5-11.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Related Compounds

dysprosium(3+);2-hydroxypropane-1,2,3-tricarboxylate
CID 25679
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bis(copper(1+));2-hydroxypropane-1,2,3-tricarboxylate
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azane;tetrakis(2-hydroxypropane-1,2,3-tricarboxylate);tris(zirconium(4+))
CID 173362553
sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate
CID 23509131
dipotassium;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 15251596
sodium;2-hydroxypropane-1,2,3-tricarboxylate;nickel(2+)
CID 172852177
nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
CID 172827703
bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(lead(2+));trihydrate
CID 2735068
tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);octahydrate
CID 86269183
2-hydroxypropane-1,2,3-tricarboxylate;nickel(3+);dihydrate
CID 160518842
bismuth;potassium;2-hydroxypropane-1,2,3-tricarboxylate
CID 19784307

Frequently Asked Questions

What is the IUPAC name of tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)?
The IUPAC name of tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate) (CID 90472924) is tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate).
What is the SMILES notation for tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)?
The canonical SMILES for tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate) is O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Ba+2].[Ba+2].[Ba+2].
What is the InChIKey of tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)?
The InChIKey is PAVWOHWZXOQYDB-UHFFFAOYSA-H. The full InChI is InChI=1S/2C6H8O7.3Ba/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6.
What are the key properties of tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)?
tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate) has a molecular weight of 790.18 g/mol, XLogP of -11.65, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate) is sourced from PubChem (CID 90472924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).