tricalcium;magnesium;hydride;phosphono phosphonooxycarbonyl carbonate

C2H12Ca3MgO11P2 — CID 174799176

IUPACtricalcium;magnesium;hydride;phosphono phosphonooxycarbonyl carbonate
SMILESO=C(OC(=O)OP(=O)(O)O)OP(=O)(O)O.[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[Mg+2]
InChIInChI=1S/C2H4O11P2.3Ca.Mg.8H/c3-1(12-14(5,6)7)11-2(4)13-15(8,9)10;;;;;;;;;;;;/h(H2,5,6,7)(H2,8,9,10);;;;;;;;;;;;/q;4*+2;8*-1
InChIKeySMDYVKXYXHVRMZ-UHFFFAOYSA-N
MW418.59 g/mol
LogP-1.16
Rot. Bonds2

About tricalcium;magnesium;hydride;phosphono phosphonooxycarbonyl carbonate

tricalcium;magnesium;hydride;phosphono phosphonooxycarbonyl carbonate (PubChem CID 174799176) has the molecular formula C2H12Ca3MgO11P2 and a molecular weight of 418.59 g/mol. Its IUPAC name is tricalcium;magnesium;hydride;phosphono phosphonooxycarbonyl carbonate.

Molecular Properties

Compound Nametricalcium;magnesium;hydride;phosphono phosphonooxycarbonyl carbonate
PubChem CID174799176
Molecular FormulaC2H12Ca3MgO11P2
Molecular Weight418.59 g/mol
Exact Mass417.86
IUPAC Nametricalcium;magnesium;hydride;phosphono phosphonooxycarbonyl carbonate
SMILESO=C(OC(=O)OP(=O)(O)O)OP(=O)(O)O.[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[Mg+2]
InChIInChI=1S/C2H4O11P2.3Ca.Mg.8H/c3-1(12-14(5,6)7)11-2(4)13-15(8,9)10;;;;;;;;;;;;/h(H2,5,6,7)(H2,8,9,10);;;;;;;;;;;;/q;4*+2;8*-1
InChIKeySMDYVKXYXHVRMZ-UHFFFAOYSA-N
XLogP-1.16
TPSA176.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

hexacalcium;diphosphono carbonate;hydride
CID 173199692
dicalcium;hydride;phosphono hydrogen carbonate
CID 173003816
sodium;hydride;phosphono carbamate
CID 173413043
phosphono phosphonooxy carbonate
CID 171781128
Carbamic acid, monoanhydride with phosphoric acid, dilithium salt
CID 87130155
dilithium;hydride;phosphono hydrogen carbonate
CID 174596841
CID 174829679
CID 174829679
calcium;magnesium;fluoro dihydrogen phosphate;hydride
CID 174988719
potassium;sodium;hydride;phosphono hydrogen carbonate
CID 174050740
trisodium;hydride;phosphono hydrogen carbonate;dodecahydrate
CID 175560096
calcium;tetramagnesium;hydride;phosphoric acid
CID 174600677
pentacalcium;hydride;phosphono dihydrogen phosphate
CID 173269234

Frequently Asked Questions

What is the IUPAC name of tricalcium;magnesium;hydride;phosphono phosphonooxycarbonyl carbonate?
The IUPAC name of tricalcium;magnesium;hydride;phosphono phosphonooxycarbonyl carbonate (CID 174799176) is tricalcium;magnesium;hydride;phosphono phosphonooxycarbonyl carbonate.
What is the SMILES notation for tricalcium;magnesium;hydride;phosphono phosphonooxycarbonyl carbonate?
The canonical SMILES for tricalcium;magnesium;hydride;phosphono phosphonooxycarbonyl carbonate is O=C(OC(=O)OP(=O)(O)O)OP(=O)(O)O.[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[Mg+2].
What is the InChIKey of tricalcium;magnesium;hydride;phosphono phosphonooxycarbonyl carbonate?
The InChIKey is SMDYVKXYXHVRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O11P2.3Ca.Mg.8H/c3-1(12-14(5,6)7)11-2(4)13-15(8,9)10;;;;;;;;;;;;/h(H2,5,6,7)(H2,8,9,10);;;;;;;;;;;;/q;4*+2;8*-1.
What are the key properties of tricalcium;magnesium;hydride;phosphono phosphonooxycarbonyl carbonate?
tricalcium;magnesium;hydride;phosphono phosphonooxycarbonyl carbonate has a molecular weight of 418.59 g/mol, XLogP of -1.16, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tricalcium;magnesium;hydride;phosphono phosphonooxycarbonyl carbonate is sourced from PubChem (CID 174799176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).