calcium;magnesium;nickel(2+);diphosphate;hydrate

H2CaMgNiO9P2 — CID 173185995

IUPACcalcium;magnesium;nickel(2+);diphosphate;hydrate
SMILESO.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Mg+2].[Ni+2]
InChIInChI=1S/Ca.Mg.Ni.2H3O4P.H2O/c;;;2*1-5(2,3)4;/h;;;2*(H3,1,2,3,4);1H2/q3*+2;;;/p-6
InChIKeyRMDXERFRTROKSP-UHFFFAOYSA-H
MW331.03 g/mol
LogP-7.24
Rot. Bonds

About calcium;magnesium;nickel(2+);diphosphate;hydrate

calcium;magnesium;nickel(2+);diphosphate;hydrate (PubChem CID 173185995) has the molecular formula H2CaMgNiO9P2 and a molecular weight of 331.03 g/mol. Its IUPAC name is calcium;magnesium;nickel(2+);diphosphate;hydrate.

Molecular Properties

Compound Namecalcium;magnesium;nickel(2+);diphosphate;hydrate
PubChem CID173185995
Molecular FormulaH2CaMgNiO9P2
Molecular Weight331.03 g/mol
Exact Mass329.80
IUPAC Namecalcium;magnesium;nickel(2+);diphosphate;hydrate
SMILESO.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Mg+2].[Ni+2]
InChIInChI=1S/Ca.Mg.Ni.2H3O4P.H2O/c;;;2*1-5(2,3)4;/h;;;2*(H3,1,2,3,4);1H2/q3*+2;;;/p-6
InChIKeyRMDXERFRTROKSP-UHFFFAOYSA-H
XLogP-7.24
TPSA204.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.03
LogP ≤ 5-7.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 22051766
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CID 173185954
calcium;potassium;phosphate;hydrate
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molybdenum diphosphate
CID 22395595
pentacalcium;phosphate
CID 23104844
phosphate octahydrate
CID 22485829
bis(nickel(2+));hydroxide;phosphate
CID 11665794
calcium;iron(2+);manganese(2+);diphosphate;hydrate
CID 173186000
aluminum;zinc;hydroxide;phosphate;hydrate
CID 19034492
aluminum;magnesium;iron(3+);dihydroxide;diphosphate
CID 173185000

Frequently Asked Questions

What is the IUPAC name of calcium;magnesium;nickel(2+);diphosphate;hydrate?
The IUPAC name of calcium;magnesium;nickel(2+);diphosphate;hydrate (CID 173185995) is calcium;magnesium;nickel(2+);diphosphate;hydrate.
What is the SMILES notation for calcium;magnesium;nickel(2+);diphosphate;hydrate?
The canonical SMILES for calcium;magnesium;nickel(2+);diphosphate;hydrate is O.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Mg+2].[Ni+2].
What is the InChIKey of calcium;magnesium;nickel(2+);diphosphate;hydrate?
The InChIKey is RMDXERFRTROKSP-UHFFFAOYSA-H. The full InChI is InChI=1S/Ca.Mg.Ni.2H3O4P.H2O/c;;;2*1-5(2,3)4;/h;;;2*(H3,1,2,3,4);1H2/q3*+2;;;/p-6.
What are the key properties of calcium;magnesium;nickel(2+);diphosphate;hydrate?
calcium;magnesium;nickel(2+);diphosphate;hydrate has a molecular weight of 331.03 g/mol, XLogP of -7.24, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;magnesium;nickel(2+);diphosphate;hydrate is sourced from PubChem (CID 173185995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).