trialuminum;calcium;pentahydroxide;diphosphate;hydrate

H7Al3CaO14P2 — CID 71300854

IUPACtrialuminum;calcium;pentahydroxide;diphosphate;hydrate
SMILESO.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Al+3].[Al+3].[Al+3].[Ca+2].[OH-].[OH-].[OH-].[OH-].[OH-]
InChIInChI=1S/3Al.Ca.2H3O4P.6H2O/c;;;;2*1-5(2,3)4;;;;;;/h;;;;2*(H3,1,2,3,4);6*1H2/q3*+3;+2;;;;;;;;/p-11
InChIKeyXUEWRCWTPVFWNN-UHFFFAOYSA-C
MW414.01 g/mol
LogP-8.88
Rot. Bonds

About trialuminum;calcium;pentahydroxide;diphosphate;hydrate

trialuminum;calcium;pentahydroxide;diphosphate;hydrate (PubChem CID 71300854) has the molecular formula H7Al3CaO14P2 and a molecular weight of 414.01 g/mol. Its IUPAC name is trialuminum;calcium;pentahydroxide;diphosphate;hydrate.

Molecular Properties

Compound Nametrialuminum;calcium;pentahydroxide;diphosphate;hydrate
PubChem CID71300854
Molecular FormulaH7Al3CaO14P2
Molecular Weight414.01 g/mol
Exact Mass413.84
IUPAC Nametrialuminum;calcium;pentahydroxide;diphosphate;hydrate
SMILESO.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Al+3].[Al+3].[Al+3].[Ca+2].[OH-].[OH-].[OH-].[OH-].[OH-]
InChIInChI=1S/3Al.Ca.2H3O4P.6H2O/c;;;;2*1-5(2,3)4;;;;;;/h;;;;2*(H3,1,2,3,4);6*1H2/q3*+3;+2;;;;;;;;/p-11
InChIKeyXUEWRCWTPVFWNN-UHFFFAOYSA-C
XLogP-8.88
TPSA354.00 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.01
LogP ≤ 5-8.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trialuminum;calcium;pentahydroxide;diphosphate;hydrate?
The IUPAC name of trialuminum;calcium;pentahydroxide;diphosphate;hydrate (CID 71300854) is trialuminum;calcium;pentahydroxide;diphosphate;hydrate.
What is the SMILES notation for trialuminum;calcium;pentahydroxide;diphosphate;hydrate?
The canonical SMILES for trialuminum;calcium;pentahydroxide;diphosphate;hydrate is O.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Al+3].[Al+3].[Al+3].[Ca+2].[OH-].[OH-].[OH-].[OH-].[OH-].
What is the InChIKey of trialuminum;calcium;pentahydroxide;diphosphate;hydrate?
The InChIKey is XUEWRCWTPVFWNN-UHFFFAOYSA-C. The full InChI is InChI=1S/3Al.Ca.2H3O4P.6H2O/c;;;;2*1-5(2,3)4;;;;;;/h;;;;2*(H3,1,2,3,4);6*1H2/q3*+3;+2;;;;;;;;/p-11.
What are the key properties of trialuminum;calcium;pentahydroxide;diphosphate;hydrate?
trialuminum;calcium;pentahydroxide;diphosphate;hydrate has a molecular weight of 414.01 g/mol, XLogP of -8.88, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for trialuminum;calcium;pentahydroxide;diphosphate;hydrate is sourced from PubChem (CID 71300854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).