potassium;trisodium;2-hydroxypropane-1,2,3-tricarboxylate;acetate;dihydrate

C8H12KNa3O11 — CID 173181052

IUPACpotassium;trisodium;2-hydroxypropane-1,2,3-tricarboxylate;acetate;dihydrate
SMILESCC(=O)[O-].O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[K+].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H8O7.C2H4O2.K.3Na.2H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(3)4;;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3,(H,3,4);;;;;2*1H2/q;;4*+1;;/p-4
InChIKeyFTJMCWJPLCQSBJ-UHFFFAOYSA-J
MW392.24 g/mol
LogP-20.13
Rot. Bonds5

About potassium;trisodium;2-hydroxypropane-1,2,3-tricarboxylate;acetate;dihydrate

potassium;trisodium;2-hydroxypropane-1,2,3-tricarboxylate;acetate;dihydrate (PubChem CID 173181052) has the molecular formula C8H12KNa3O11 and a molecular weight of 392.24 g/mol. Its IUPAC name is potassium;trisodium;2-hydroxypropane-1,2,3-tricarboxylate;acetate;dihydrate.

Molecular Properties

Compound Namepotassium;trisodium;2-hydroxypropane-1,2,3-tricarboxylate;acetate;dihydrate
PubChem CID173181052
Molecular FormulaC8H12KNa3O11
Molecular Weight392.24 g/mol
Exact Mass391.97
IUPAC Namepotassium;trisodium;2-hydroxypropane-1,2,3-tricarboxylate;acetate;dihydrate
SMILESCC(=O)[O-].O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[K+].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H8O7.C2H4O2.K.3Na.2H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(3)4;;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3,(H,3,4);;;;;2*1H2/q;;4*+1;;/p-4
InChIKeyFTJMCWJPLCQSBJ-UHFFFAOYSA-J
XLogP-20.13
TPSA243.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 5-20.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

pentapotassium;2-hydroxypropane-1,2,3-tricarboxylate;diacetate
CID 173491967
nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
CID 172827703
dipotassium;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 15251596
hexapotassium;sodium;bis(2-hydroxypropane-1,2,3-tricarboxylate);hydroxide
CID 19774871
2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate
CID 22361291
bismuth;2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate
CID 175376328
sodium;2-hydroxypropane-1,2,3-tricarboxylate;nickel(2+)
CID 172852177
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
sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate
CID 23509131

Frequently Asked Questions

What is the IUPAC name of potassium;trisodium;2-hydroxypropane-1,2,3-tricarboxylate;acetate;dihydrate?
The IUPAC name of potassium;trisodium;2-hydroxypropane-1,2,3-tricarboxylate;acetate;dihydrate (CID 173181052) is potassium;trisodium;2-hydroxypropane-1,2,3-tricarboxylate;acetate;dihydrate.
What is the SMILES notation for potassium;trisodium;2-hydroxypropane-1,2,3-tricarboxylate;acetate;dihydrate?
The canonical SMILES for potassium;trisodium;2-hydroxypropane-1,2,3-tricarboxylate;acetate;dihydrate is CC(=O)[O-].O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[K+].[Na+].[Na+].[Na+].
What is the InChIKey of potassium;trisodium;2-hydroxypropane-1,2,3-tricarboxylate;acetate;dihydrate?
The InChIKey is FTJMCWJPLCQSBJ-UHFFFAOYSA-J. The full InChI is InChI=1S/C6H8O7.C2H4O2.K.3Na.2H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(3)4;;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3,(H,3,4);;;;;2*1H2/q;;4*+1;;/p-4.
What are the key properties of potassium;trisodium;2-hydroxypropane-1,2,3-tricarboxylate;acetate;dihydrate?
potassium;trisodium;2-hydroxypropane-1,2,3-tricarboxylate;acetate;dihydrate has a molecular weight of 392.24 g/mol, XLogP of -20.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;trisodium;2-hydroxypropane-1,2,3-tricarboxylate;acetate;dihydrate is sourced from PubChem (CID 173181052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).