trisodium;hydrogen carbonate;hydrogen phosphate;dodecahydrate

CH26Na3O19P — CID 171618246

IUPACtrisodium;hydrogen carbonate;hydrogen phosphate;dodecahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O.O.O=C([O-])O.O=P([O-])([O-])O.[Na+].[Na+].[Na+]
InChIInChI=1S/CH2O3.3Na.H3O4P.12H2O/c2-1(3)4;;;;1-5(2,3)4;;;;;;;;;;;;/h(H2,2,3,4);;;;(H3,1,2,3,4);12*1H2/q;3*+1;;;;;;;;;;;;;/p-3
InChIKeyXMTMHLYGEXNNDK-UHFFFAOYSA-K
MW442.14 g/mol
LogP-22.19
Rot. Bonds

About trisodium;hydrogen carbonate;hydrogen phosphate;dodecahydrate

trisodium;hydrogen carbonate;hydrogen phosphate;dodecahydrate (PubChem CID 171618246) has the molecular formula CH26Na3O19P and a molecular weight of 442.14 g/mol. Its IUPAC name is trisodium;hydrogen carbonate;hydrogen phosphate;dodecahydrate.

Molecular Properties

Compound Nametrisodium;hydrogen carbonate;hydrogen phosphate;dodecahydrate
PubChem CID171618246
Molecular FormulaCH26Na3O19P
Molecular Weight442.14 g/mol
Exact Mass442.05
IUPAC Nametrisodium;hydrogen carbonate;hydrogen phosphate;dodecahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O.O.O=C([O-])O.O=P([O-])([O-])O.[Na+].[Na+].[Na+]
InChIInChI=1S/CH2O3.3Na.H3O4P.12H2O/c2-1(3)4;;;;1-5(2,3)4;;;;;;;;;;;;/h(H2,2,3,4);;;;(H3,1,2,3,4);12*1H2/q;3*+1;;;;;;;;;;;;;/p-3
InChIKeyXMTMHLYGEXNNDK-UHFFFAOYSA-K
XLogP-22.19
TPSA521.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.14
LogP ≤ 5-22.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of trisodium;hydrogen carbonate;hydrogen phosphate;dodecahydrate?
The IUPAC name of trisodium;hydrogen carbonate;hydrogen phosphate;dodecahydrate (CID 171618246) is trisodium;hydrogen carbonate;hydrogen phosphate;dodecahydrate.
What is the SMILES notation for trisodium;hydrogen carbonate;hydrogen phosphate;dodecahydrate?
The canonical SMILES for trisodium;hydrogen carbonate;hydrogen phosphate;dodecahydrate is O.O.O.O.O.O.O.O.O.O.O.O.O=C([O-])O.O=P([O-])([O-])O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;hydrogen carbonate;hydrogen phosphate;dodecahydrate?
The InChIKey is XMTMHLYGEXNNDK-UHFFFAOYSA-K. The full InChI is InChI=1S/CH2O3.3Na.H3O4P.12H2O/c2-1(3)4;;;;1-5(2,3)4;;;;;;;;;;;;/h(H2,2,3,4);;;;(H3,1,2,3,4);12*1H2/q;3*+1;;;;;;;;;;;;;/p-3.
What are the key properties of trisodium;hydrogen carbonate;hydrogen phosphate;dodecahydrate?
trisodium;hydrogen carbonate;hydrogen phosphate;dodecahydrate has a molecular weight of 442.14 g/mol, XLogP of -22.19, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;hydrogen carbonate;hydrogen phosphate;dodecahydrate is sourced from PubChem (CID 171618246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).