dicalcium;sodium;carbonate;phosphate

CCa2NaO7P — CID 172753689

IUPACdicalcium;sodium;carbonate;phosphate
SMILESO=C([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Na+]
InChIInChI=1S/CH2O3.2Ca.Na.H3O4P/c2-1(3)4;;;;1-5(2,3)4/h(H2,2,3,4);;;;(H3,1,2,3,4)/q;2*+2;+1;/p-5
InChIKeyKSMTZVKLMBMFQX-UHFFFAOYSA-I
MW258.12 g/mol
LogP-9.03
Rot. Bonds

About dicalcium;sodium;carbonate;phosphate

dicalcium;sodium;carbonate;phosphate (PubChem CID 172753689) has the molecular formula CCa2NaO7P and a molecular weight of 258.12 g/mol. Its IUPAC name is dicalcium;sodium;carbonate;phosphate.

Molecular Properties

Compound Namedicalcium;sodium;carbonate;phosphate
PubChem CID172753689
Molecular FormulaCCa2NaO7P
Molecular Weight258.12 g/mol
Exact Mass257.85
IUPAC Namedicalcium;sodium;carbonate;phosphate
SMILESO=C([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Na+]
InChIInChI=1S/CH2O3.2Ca.Na.H3O4P/c2-1(3)4;;;;1-5(2,3)4/h(H2,2,3,4);;;;(H3,1,2,3,4)/q;2*+2;+1;/p-5
InChIKeyKSMTZVKLMBMFQX-UHFFFAOYSA-I
XLogP-9.03
TPSA149.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 5-9.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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tricalcium;carbonic acid;diphosphate
CID 173377819
calcium;sodium;phosphoric acid;phosphate
CID 173179477
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Frequently Asked Questions

What is the IUPAC name of dicalcium;sodium;carbonate;phosphate?
The IUPAC name of dicalcium;sodium;carbonate;phosphate (CID 172753689) is dicalcium;sodium;carbonate;phosphate.
What is the SMILES notation for dicalcium;sodium;carbonate;phosphate?
The canonical SMILES for dicalcium;sodium;carbonate;phosphate is O=C([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Na+].
What is the InChIKey of dicalcium;sodium;carbonate;phosphate?
The InChIKey is KSMTZVKLMBMFQX-UHFFFAOYSA-I. The full InChI is InChI=1S/CH2O3.2Ca.Na.H3O4P/c2-1(3)4;;;;1-5(2,3)4/h(H2,2,3,4);;;;(H3,1,2,3,4)/q;2*+2;+1;/p-5.
What are the key properties of dicalcium;sodium;carbonate;phosphate?
dicalcium;sodium;carbonate;phosphate has a molecular weight of 258.12 g/mol, XLogP of -9.03, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;sodium;carbonate;phosphate is sourced from PubChem (CID 172753689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).