sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate

C7H8NaO7-3 — CID 23509131

IUPACsodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[CH3-].[Na+]
InChIInChI=1S/C6H8O7.CH3.Na/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);1H3;/q;-1;+1/p-3
InChIKeyYEKWUWKLYKWFHX-UHFFFAOYSA-K
MW227.12 g/mol
LogP-7.80
Rot. Bonds5

About sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate

sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 23509131) has the molecular formula C7H8NaO7-3 and a molecular weight of 227.12 g/mol. Its IUPAC name is sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Namesodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID23509131
Molecular FormulaC7H8NaO7-3
Molecular Weight227.12 g/mol
Exact Mass227.02
IUPAC Namesodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[CH3-].[Na+]
InChIInChI=1S/C6H8O7.CH3.Na/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);1H3;/q;-1;+1/p-3
InChIKeyYEKWUWKLYKWFHX-UHFFFAOYSA-K
XLogP-7.80
TPSA140.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.12
LogP ≤ 5-7.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
CID 172827703
sodium;2-hydroxypropane-1,2,3-tricarboxylate;nickel(2+)
CID 172852177
aluminum;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 23327033
dipotassium;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 15251596
sodium;2-hydroxypropane-1,2,3-tricarboxylate;thorium(4+)
CID 3056942
trisodium;hydroxylamine;2-hydroxypropane-1,2,3-tricarboxylate
CID 159887445
hexapotassium;sodium;bis(2-hydroxypropane-1,2,3-tricarboxylate);hydroxide
CID 19774871
tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 90472924
2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate
CID 22361291
bis(copper(1+));2-hydroxypropane-1,2,3-tricarboxylate
CID 21120021
dysprosium(3+);2-hydroxypropane-1,2,3-tricarboxylate
CID 25679
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;phosphorous acid
CID 173423039

Frequently Asked Questions

What is the IUPAC name of sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate (CID 23509131) is sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate is O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[CH3-].[Na+].
What is the InChIKey of sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is YEKWUWKLYKWFHX-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H8O7.CH3.Na/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);1H3;/q;-1;+1/p-3.
What are the key properties of sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate?
sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 227.12 g/mol, XLogP of -7.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 23509131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).