barium(2+);hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate

C6H24BaO14 — CID 173410096

IUPACbarium(2+);hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate
SMILESO.O.O.O.O.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Ba+2].[H-].[H-]
InChIInChI=1S/C6H8O7.Ba.7H2O.2H/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;7*1H2;;/q;+2;;;;;;;;2*-1
InChIKeyBKSDMCWWYAKPGQ-UHFFFAOYSA-N
MW457.57 g/mol
LogP-7.18
Rot. Bonds5

About barium(2+);hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate

barium(2+);hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate (PubChem CID 173410096) has the molecular formula C6H24BaO14 and a molecular weight of 457.57 g/mol. Its IUPAC name is barium(2+);hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate.

Molecular Properties

Compound Namebarium(2+);hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate
PubChem CID173410096
Molecular FormulaC6H24BaO14
Molecular Weight457.57 g/mol
Exact Mass458.02
IUPAC Namebarium(2+);hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate
SMILESO.O.O.O.O.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Ba+2].[H-].[H-]
InChIInChI=1S/C6H8O7.Ba.7H2O.2H/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;7*1H2;;/q;+2;;;;;;;;2*-1
InChIKeyBKSDMCWWYAKPGQ-UHFFFAOYSA-N
XLogP-7.18
TPSA352.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 5-7.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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
lithium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 173006483
potassium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;dihydrate
CID 173006482
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
hexapotassium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);tetrahydrate
CID 173194055
trimagnesium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);hydrate
CID 173246705
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512

Frequently Asked Questions

What is the IUPAC name of barium(2+);hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate?
The IUPAC name of barium(2+);hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate (CID 173410096) is barium(2+);hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate.
What is the SMILES notation for barium(2+);hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate?
The canonical SMILES for barium(2+);hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate is O.O.O.O.O.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate?
The InChIKey is BKSDMCWWYAKPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.Ba.7H2O.2H/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;7*1H2;;/q;+2;;;;;;;;2*-1.
What are the key properties of barium(2+);hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate?
barium(2+);hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate has a molecular weight of 457.57 g/mol, XLogP of -7.18, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate is sourced from PubChem (CID 173410096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).