calcium;magnesium;azane;dihydrogen phosphate;phosphoric acid;phosphate

H14CaMgN3O12P3 — CID 175409363

IUPACcalcium;magnesium;azane;dihydrogen phosphate;phosphoric acid;phosphate
SMILESN.N.N.O=P(O)(O)O.O=P([O-])(O)O.O=P([O-])([O-])[O-].[Ca+2].[Mg+2]
InChIInChI=1S/Ca.Mg.3H3N.3H3O4P/c;;;;;3*1-5(2,3)4/h;;3*1H3;3*(H3,1,2,3,4)/q2*+2;;;;;;/p-4
InChIKeyLYNURTDDNONFBZ-UHFFFAOYSA-J
MW405.43 g/mol
LogP-5.59
Rot. Bonds

About calcium;magnesium;azane;dihydrogen phosphate;phosphoric acid;phosphate

calcium;magnesium;azane;dihydrogen phosphate;phosphoric acid;phosphate (PubChem CID 175409363) has the molecular formula H14CaMgN3O12P3 and a molecular weight of 405.43 g/mol. Its IUPAC name is calcium;magnesium;azane;dihydrogen phosphate;phosphoric acid;phosphate.

Molecular Properties

Compound Namecalcium;magnesium;azane;dihydrogen phosphate;phosphoric acid;phosphate
PubChem CID175409363
Molecular FormulaH14CaMgN3O12P3
Molecular Weight405.43 g/mol
Exact Mass404.93
IUPAC Namecalcium;magnesium;azane;dihydrogen phosphate;phosphoric acid;phosphate
SMILESN.N.N.O=P(O)(O)O.O=P([O-])(O)O.O=P([O-])([O-])[O-].[Ca+2].[Mg+2]
InChIInChI=1S/Ca.Mg.3H3N.3H3O4P/c;;;;;3*1-5(2,3)4/h;;3*1H3;3*(H3,1,2,3,4)/q2*+2;;;;;;/p-4
InChIKeyLYNURTDDNONFBZ-UHFFFAOYSA-J
XLogP-5.59
TPSA349.60 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.43
LogP ≤ 5-5.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 173080509
CID 173388644
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lithium;magnesium;phosphoric acid;phosphate
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calcium;dihydrogen phosphate;nickel(2+);phosphate
CID 157380067
hexakis(dihydrogen phosphate);molybdenum
CID 18504359
potassium;dihydrogen phosphate;iron(3+);phosphoric acid;phosphate
CID 158840257
triazanium;phosphoric acid;phosphate
CID 18943137
dipotassium;bis(dihydrogen phosphate);phosphoric acid
CID 19756002
azane;dihydrogen phosphate;hydron
CID 172995707
trilithium;phosphoric acid;phosphate
CID 158468021
trisodium;phosphoric acid;phosphate
CID 172853200

Frequently Asked Questions

What is the IUPAC name of calcium;magnesium;azane;dihydrogen phosphate;phosphoric acid;phosphate?
The IUPAC name of calcium;magnesium;azane;dihydrogen phosphate;phosphoric acid;phosphate (CID 175409363) is calcium;magnesium;azane;dihydrogen phosphate;phosphoric acid;phosphate.
What is the SMILES notation for calcium;magnesium;azane;dihydrogen phosphate;phosphoric acid;phosphate?
The canonical SMILES for calcium;magnesium;azane;dihydrogen phosphate;phosphoric acid;phosphate is N.N.N.O=P(O)(O)O.O=P([O-])(O)O.O=P([O-])([O-])[O-].[Ca+2].[Mg+2].
What is the InChIKey of calcium;magnesium;azane;dihydrogen phosphate;phosphoric acid;phosphate?
The InChIKey is LYNURTDDNONFBZ-UHFFFAOYSA-J. The full InChI is InChI=1S/Ca.Mg.3H3N.3H3O4P/c;;;;;3*1-5(2,3)4/h;;3*1H3;3*(H3,1,2,3,4)/q2*+2;;;;;;/p-4.
What are the key properties of calcium;magnesium;azane;dihydrogen phosphate;phosphoric acid;phosphate?
calcium;magnesium;azane;dihydrogen phosphate;phosphoric acid;phosphate has a molecular weight of 405.43 g/mol, XLogP of -5.59, 0 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;magnesium;azane;dihydrogen phosphate;phosphoric acid;phosphate is sourced from PubChem (CID 175409363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).