nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate

C18H17Na9O22 — CID 172827703

IUPACnonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
SMILESO.O=C([O-])CC(O)(CC(=O)[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-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/3C6H8O7.9Na.H2O/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;;;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;;;;;;1H2/q;;;9*+1;/p-9
InChIKeyVCDHZLPQQHPPFB-UHFFFAOYSA-E
MW792.22 g/mol
LogP-43.55
Rot. Bonds15

About nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate

nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate (PubChem CID 172827703) has the molecular formula C18H17Na9O22 and a molecular weight of 792.22 g/mol. Its IUPAC name is nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate.

Molecular Properties

Compound Namenonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
PubChem CID172827703
Molecular FormulaC18H17Na9O22
Molecular Weight792.22 g/mol
Exact Mass791.93
IUPAC Namenonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
SMILESO.O=C([O-])CC(O)(CC(=O)[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-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/3C6H8O7.9Na.H2O/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;;;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;;;;;;1H2/q;;;9*+1;/p-9
InChIKeyVCDHZLPQQHPPFB-UHFFFAOYSA-E
XLogP-43.55
TPSA453.36 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.22
LogP ≤ 5-43.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

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Related Compounds

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
aluminum;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 23327033
trimagnesium;bis(2-hydroxypropane-1,2,3-tricarboxylate);heptahydrate
CID 172770656
dipotassium;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 15251596
sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate
CID 23509131
sodium;2-hydroxypropane-1,2,3-tricarboxylate;thorium(4+)
CID 3056942
trimagnesium;bis(2-hydroxypropane-1,2,3-tricarboxylate);nonahydrate
CID 53249332

Frequently Asked Questions

What is the IUPAC name of nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate?
The IUPAC name of nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate (CID 172827703) is nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate.
What is the SMILES notation for nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate?
The canonical SMILES for nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate is O.O=C([O-])CC(O)(CC(=O)[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-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate?
The InChIKey is VCDHZLPQQHPPFB-UHFFFAOYSA-E. The full InChI is InChI=1S/3C6H8O7.9Na.H2O/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;;;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;;;;;;1H2/q;;;9*+1;/p-9.
What are the key properties of nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate?
nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate has a molecular weight of 792.22 g/mol, XLogP of -43.55, 15 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate is sourced from PubChem (CID 172827703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).