calcium;iron(2+);manganese(2+);diphosphate;hydrate

H2CaFeMnO9P2 — CID 173186000

IUPACcalcium;iron(2+);manganese(2+);diphosphate;hydrate
SMILESO.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Fe+2].[Mn+2]
InChIInChI=1S/Ca.Fe.Mn.2H3O4P.H2O/c;;;2*1-5(2,3)4;/h;;;2*(H3,1,2,3,4);1H2/q3*+2;;;/p-6
InChIKeyVZPNLRYRRHAKPK-UHFFFAOYSA-H
MW358.82 g/mol
LogP-6.86
Rot. Bonds

About calcium;iron(2+);manganese(2+);diphosphate;hydrate

calcium;iron(2+);manganese(2+);diphosphate;hydrate (PubChem CID 173186000) has the molecular formula H2CaFeMnO9P2 and a molecular weight of 358.82 g/mol. Its IUPAC name is calcium;iron(2+);manganese(2+);diphosphate;hydrate.

Molecular Properties

Compound Namecalcium;iron(2+);manganese(2+);diphosphate;hydrate
PubChem CID173186000
Molecular FormulaH2CaFeMnO9P2
Molecular Weight358.82 g/mol
Exact Mass358.75
IUPAC Namecalcium;iron(2+);manganese(2+);diphosphate;hydrate
SMILESO.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Fe+2].[Mn+2]
InChIInChI=1S/Ca.Fe.Mn.2H3O4P.H2O/c;;;2*1-5(2,3)4;/h;;;2*(H3,1,2,3,4);1H2/q3*+2;;;/p-6
InChIKeyVZPNLRYRRHAKPK-UHFFFAOYSA-H
XLogP-6.86
TPSA204.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 5-6.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

cobalt(2+);iron(2+);manganese(2+);diphosphate;hydrate
CID 175542462
calcium;sodium;iron(2+);manganese(2+);phosphate
CID 22287648
octacalcium;phosphate;pentahydrate
CID 22051766
tris(iron(2+));diphosphate;dihydrate
CID 162235567
azanium;calcium;phosphate;hydrate
CID 19878656
calcium;manganese(2+);vanadium;triphosphate
CID 174881340
calcium;potassium;phosphate;hydrate
CID 142707779
azane;iron(2+);manganese(2+);phosphate
CID 172802270
bis(manganese(2+)) diphosphate
CID 21124543
molybdenum diphosphate
CID 22395595
pentacalcium;phosphate
CID 23104844
phosphate octahydrate
CID 22485829

Frequently Asked Questions

What is the IUPAC name of calcium;iron(2+);manganese(2+);diphosphate;hydrate?
The IUPAC name of calcium;iron(2+);manganese(2+);diphosphate;hydrate (CID 173186000) is calcium;iron(2+);manganese(2+);diphosphate;hydrate.
What is the SMILES notation for calcium;iron(2+);manganese(2+);diphosphate;hydrate?
The canonical SMILES for calcium;iron(2+);manganese(2+);diphosphate;hydrate is O.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Fe+2].[Mn+2].
What is the InChIKey of calcium;iron(2+);manganese(2+);diphosphate;hydrate?
The InChIKey is VZPNLRYRRHAKPK-UHFFFAOYSA-H. The full InChI is InChI=1S/Ca.Fe.Mn.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;iron(2+);manganese(2+);diphosphate;hydrate?
calcium;iron(2+);manganese(2+);diphosphate;hydrate has a molecular weight of 358.82 g/mol, XLogP of -6.86, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;iron(2+);manganese(2+);diphosphate;hydrate is sourced from PubChem (CID 173186000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).