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

C12H23Na3O16 — CID 173025138

IUPACtrisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
SMILESO.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/2C6H8O7.3Na.2H2O.3H/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);;;;2*1H2;;;/q;;3*+1;;;3*-1
InChIKeyMLHOXKJMNNKYCQ-UHFFFAOYSA-N
MW492.27 g/mol
LogP-12.80
Rot. Bonds10

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

trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate (PubChem CID 173025138) has the molecular formula C12H23Na3O16 and a molecular weight of 492.27 g/mol. Its IUPAC name is trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate.

Molecular Properties

Compound Nametrisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
PubChem CID173025138
Molecular FormulaC12H23Na3O16
Molecular Weight492.27 g/mol
Exact Mass492.07
IUPAC Nametrisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
SMILESO.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/2C6H8O7.3Na.2H2O.3H/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);;;;2*1H2;;;/q;;3*+1;;;3*-1
InChIKeyMLHOXKJMNNKYCQ-UHFFFAOYSA-N
XLogP-12.80
TPSA327.26 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.27
LogP ≤ 5-12.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

sodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate
CID 173006501
sodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;iron;hydrate
CID 174869049
pentasodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175539982
CID 173238603
CID 173238603
lithium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 173006483
potassium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;dihydrate
CID 173006482
sodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;iron
CID 173003621
lithium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173006490
magnesium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;hexahydrate
CID 173498708
dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 175537707
dipotassium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 174842577
sodium;azane;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 173264516

Frequently Asked Questions

What is the IUPAC name of trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate?
The IUPAC name of trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate (CID 173025138) is trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate.
What is the SMILES notation for trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate?
The canonical SMILES for trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate is O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[H-].[H-].[H-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate?
The InChIKey is MLHOXKJMNNKYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H8O7.3Na.2H2O.3H/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);;;;2*1H2;;;/q;;3*+1;;;3*-1.
What are the key properties of trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate?
trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate has a molecular weight of 492.27 g/mol, XLogP of -12.80, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate is sourced from PubChem (CID 173025138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).