tricalcium;magnesium;bis(octadecanoate);diphosphate

C36H70Ca3MgO12P2 — CID 173089489

IUPACtricalcium;magnesium;bis(octadecanoate);diphosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Mg+2]
InChIInChI=1S/2C18H36O2.3Ca.Mg.2H3O4P/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;;;2*1-5(2,3)4/h2*2-17H2,1H3,(H,19,20);;;;;2*(H3,1,2,3,4)/q;;4*+2;;/p-8
InChIKeyPJTVZZFAKCNWFK-UHFFFAOYSA-F
MW901.43 g/mol
LogP2.82
Rot. Bonds32

About tricalcium;magnesium;bis(octadecanoate);diphosphate

tricalcium;magnesium;bis(octadecanoate);diphosphate (PubChem CID 173089489) has the molecular formula C36H70Ca3MgO12P2 and a molecular weight of 901.43 g/mol. Its IUPAC name is tricalcium;magnesium;bis(octadecanoate);diphosphate.

Molecular Properties

Compound Nametricalcium;magnesium;bis(octadecanoate);diphosphate
PubChem CID173089489
Molecular FormulaC36H70Ca3MgO12P2
Molecular Weight901.43 g/mol
Exact Mass900.31
IUPAC Nametricalcium;magnesium;bis(octadecanoate);diphosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Mg+2]
InChIInChI=1S/2C18H36O2.3Ca.Mg.2H3O4P/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;;;2*1-5(2,3)4/h2*2-17H2,1H3,(H,19,20);;;;;2*(H3,1,2,3,4)/q;;4*+2;;/p-8
InChIKeyPJTVZZFAKCNWFK-UHFFFAOYSA-F
XLogP2.82
TPSA252.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.43
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

calcium;magnesium;hydride;hydrogen phosphate;hydron;octadecanoate
CID 173039470
tetraaluminum;tris(nonanoate);triphosphate
CID 173332863
magnesium bis(undecanoate)
CID 87902169
calcium;hexadecanoate;octadecanoate
CID 22065418
dimagnesium;octadecanoate
CID 19105820
magnesium;docosanoate;octadecanoate
CID 158868243
hexakis(hexadecanoate);molybdenum
CID 173268111
dimagnesium;tetrakis(octanoate)
CID 160745729
trimagnesium;tris(octadecanoate)
CID 159626374
dimagnesium bis(octadecanoate)
CID 19043233
magnesium;cerium(3+);octadecanoate;oxygen(2-)
CID 160620488
dicalcium;octadecanoate;chloride
CID 161460201

Frequently Asked Questions

What is the IUPAC name of tricalcium;magnesium;bis(octadecanoate);diphosphate?
The IUPAC name of tricalcium;magnesium;bis(octadecanoate);diphosphate (CID 173089489) is tricalcium;magnesium;bis(octadecanoate);diphosphate.
What is the SMILES notation for tricalcium;magnesium;bis(octadecanoate);diphosphate?
The canonical SMILES for tricalcium;magnesium;bis(octadecanoate);diphosphate is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Mg+2].
What is the InChIKey of tricalcium;magnesium;bis(octadecanoate);diphosphate?
The InChIKey is PJTVZZFAKCNWFK-UHFFFAOYSA-F. The full InChI is InChI=1S/2C18H36O2.3Ca.Mg.2H3O4P/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;;;2*1-5(2,3)4/h2*2-17H2,1H3,(H,19,20);;;;;2*(H3,1,2,3,4)/q;;4*+2;;/p-8.
What are the key properties of tricalcium;magnesium;bis(octadecanoate);diphosphate?
tricalcium;magnesium;bis(octadecanoate);diphosphate has a molecular weight of 901.43 g/mol, XLogP of 2.82, 32 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tricalcium;magnesium;bis(octadecanoate);diphosphate is sourced from PubChem (CID 173089489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).