trisodium;azane;2-hydroxypropane-1,2,3-tricarboxylate;phosphoric acid;dihydrate

C6H21N3Na3O13P — CID 174861239

IUPACtrisodium;azane;2-hydroxypropane-1,2,3-tricarboxylate;phosphoric acid;dihydrate
SMILESN.N.N.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=P(O)(O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/C6H8O7.3H3N.3Na.H3O4P.2H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;1-5(2,3)4;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*1H3;;;;(H3,1,2,3,4);2*1H2/q;;;;3*+1;;;/p-3
InChIKeyWCUXRTZFOCKVIA-UHFFFAOYSA-K
MW443.19 g/mol
LogP-16.33
Rot. Bonds5

About trisodium;azane;2-hydroxypropane-1,2,3-tricarboxylate;phosphoric acid;dihydrate

trisodium;azane;2-hydroxypropane-1,2,3-tricarboxylate;phosphoric acid;dihydrate (PubChem CID 174861239) has the molecular formula C6H21N3Na3O13P and a molecular weight of 443.19 g/mol. Its IUPAC name is trisodium;azane;2-hydroxypropane-1,2,3-tricarboxylate;phosphoric acid;dihydrate.

Molecular Properties

Compound Nametrisodium;azane;2-hydroxypropane-1,2,3-tricarboxylate;phosphoric acid;dihydrate
PubChem CID174861239
Molecular FormulaC6H21N3Na3O13P
Molecular Weight443.19 g/mol
Exact Mass443.05
IUPAC Nametrisodium;azane;2-hydroxypropane-1,2,3-tricarboxylate;phosphoric acid;dihydrate
SMILESN.N.N.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=P(O)(O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/C6H8O7.3H3N.3Na.H3O4P.2H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;1-5(2,3)4;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*1H3;;;;(H3,1,2,3,4);2*1H2/q;;;;3*+1;;;/p-3
InChIKeyWCUXRTZFOCKVIA-UHFFFAOYSA-K
XLogP-16.33
TPSA386.38 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500443.19
LogP ≤ 5-16.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
CID 172827703
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
tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);octahydrate
CID 86269183
bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(lead(2+));trihydrate
CID 2735068
2-hydroxypropane-1,2,3-tricarboxylate;nickel(3+);dihydrate
CID 160518842
trimagnesium;bis(2-hydroxypropane-1,2,3-tricarboxylate);heptahydrate
CID 172770656
aluminum;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 23327033
sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate
CID 23509131
azane;tetrakis(2-hydroxypropane-1,2,3-tricarboxylate);tris(zirconium(4+))
CID 173362553
dipotassium;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 15251596

Frequently Asked Questions

What is the IUPAC name of trisodium;azane;2-hydroxypropane-1,2,3-tricarboxylate;phosphoric acid;dihydrate?
The IUPAC name of trisodium;azane;2-hydroxypropane-1,2,3-tricarboxylate;phosphoric acid;dihydrate (CID 174861239) is trisodium;azane;2-hydroxypropane-1,2,3-tricarboxylate;phosphoric acid;dihydrate.
What is the SMILES notation for trisodium;azane;2-hydroxypropane-1,2,3-tricarboxylate;phosphoric acid;dihydrate?
The canonical SMILES for trisodium;azane;2-hydroxypropane-1,2,3-tricarboxylate;phosphoric acid;dihydrate is N.N.N.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=P(O)(O)O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;azane;2-hydroxypropane-1,2,3-tricarboxylate;phosphoric acid;dihydrate?
The InChIKey is WCUXRTZFOCKVIA-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H8O7.3H3N.3Na.H3O4P.2H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;1-5(2,3)4;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*1H3;;;;(H3,1,2,3,4);2*1H2/q;;;;3*+1;;;/p-3.
What are the key properties of trisodium;azane;2-hydroxypropane-1,2,3-tricarboxylate;phosphoric acid;dihydrate?
trisodium;azane;2-hydroxypropane-1,2,3-tricarboxylate;phosphoric acid;dihydrate has a molecular weight of 443.19 g/mol, XLogP of -16.33, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;azane;2-hydroxypropane-1,2,3-tricarboxylate;phosphoric acid;dihydrate is sourced from PubChem (CID 174861239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).