calcium;trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);2-hydroxypropanoic acid

C15H27CaNa3O17 — CID 174494255

IUPACcalcium;trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Ca+2].[H-].[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/2C6H8O7.C3H6O3.Ca.3Na.5H/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(4)3(5)6;;;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,4H,1H3,(H,5,6);;;;;;;;;/q;;;+2;3*+1;5*-1
InChIKeyCUFYAHGSRXSSIK-UHFFFAOYSA-N
MW588.41 g/mol
LogP-11.85
Rot. Bonds11

About calcium;trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);2-hydroxypropanoic acid

calcium;trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);2-hydroxypropanoic acid (PubChem CID 174494255) has the molecular formula C15H27CaNa3O17 and a molecular weight of 588.41 g/mol. Its IUPAC name is calcium;trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);2-hydroxypropanoic acid.

Molecular Properties

Compound Namecalcium;trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);2-hydroxypropanoic acid
PubChem CID174494255
Molecular FormulaC15H27CaNa3O17
Molecular Weight588.41 g/mol
Exact Mass588.06
IUPAC Namecalcium;trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Ca+2].[H-].[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/2C6H8O7.C3H6O3.Ca.3Na.5H/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(4)3(5)6;;;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,4H,1H3,(H,5,6);;;;;;;;;/q;;;+2;3*+1;5*-1
InChIKeyCUFYAHGSRXSSIK-UHFFFAOYSA-N
XLogP-11.85
TPSA321.79 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.41
LogP ≤ 5-11.85
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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Related Compounds

dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 174452959
potassium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 173088581
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 173155699
carbonic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 159855867
pentasodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175539982
2,3-dihydroxybutanedioic acid;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 158232718
sodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 174482956
sodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;iron
CID 173003621
sodium;azane;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 173264516
CID 173238603
CID 173238603
sodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate
CID 173006501
trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 173025138

Frequently Asked Questions

What is the IUPAC name of calcium;trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);2-hydroxypropanoic acid?
The IUPAC name of calcium;trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);2-hydroxypropanoic acid (CID 174494255) is calcium;trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);2-hydroxypropanoic acid.
What is the SMILES notation for calcium;trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);2-hydroxypropanoic acid?
The canonical SMILES for calcium;trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);2-hydroxypropanoic acid is CC(O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Ca+2].[H-].[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].
What is the InChIKey of calcium;trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);2-hydroxypropanoic acid?
The InChIKey is CUFYAHGSRXSSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H8O7.C3H6O3.Ca.3Na.5H/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(4)3(5)6;;;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,4H,1H3,(H,5,6);;;;;;;;;/q;;;+2;3*+1;5*-1.
What are the key properties of calcium;trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);2-hydroxypropanoic acid?
calcium;trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);2-hydroxypropanoic acid has a molecular weight of 588.41 g/mol, XLogP of -11.85, 11 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);2-hydroxypropanoic acid is sourced from PubChem (CID 174494255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).