dicalcium;magnesium;methane;oxocalcium;oxomagnesium;hexahydroxide;dihydrate

C2H18Ca5Mg4O14 — CID 160864770

IUPACdicalcium;magnesium;methane;oxocalcium;oxomagnesium;hexahydroxide;dihydrate
SMILESC.C.O.O.O=[Ca].O=[Ca].O=[Ca].O=[Mg].O=[Mg].O=[Mg].[Ca+2].[Ca+2].[Mg+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]
InChIInChI=1S/2CH4.5Ca.4Mg.8H2O.6O/h2*1H4;;;;;;;;;;8*1H2;;;;;;/q;;;;;2*+2;;;;+2;;;;;;;;;;;;;;/p-6
InChIKeyGTOBHSXUDIFMHV-UHFFFAOYSA-H
MW563.76 g/mol
LogP-5.58
Rot. Bonds

About dicalcium;magnesium;methane;oxocalcium;oxomagnesium;hexahydroxide;dihydrate

dicalcium;magnesium;methane;oxocalcium;oxomagnesium;hexahydroxide;dihydrate (PubChem CID 160864770) has the molecular formula C2H18Ca5Mg4O14 and a molecular weight of 563.76 g/mol. Its IUPAC name is dicalcium;magnesium;methane;oxocalcium;oxomagnesium;hexahydroxide;dihydrate.

Molecular Properties

Compound Namedicalcium;magnesium;methane;oxocalcium;oxomagnesium;hexahydroxide;dihydrate
PubChem CID160864770
Molecular FormulaC2H18Ca5Mg4O14
Molecular Weight563.76 g/mol
Exact Mass561.82
IUPAC Namedicalcium;magnesium;methane;oxocalcium;oxomagnesium;hexahydroxide;dihydrate
SMILESC.C.O.O.O=[Ca].O=[Ca].O=[Ca].O=[Mg].O=[Mg].O=[Mg].[Ca+2].[Ca+2].[Mg+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]
InChIInChI=1S/2CH4.5Ca.4Mg.8H2O.6O/h2*1H4;;;;;;;;;;8*1H2;;;;;;/q;;;;;2*+2;;;;+2;;;;;;;;;;;;;;/p-6
InChIKeyGTOBHSXUDIFMHV-UHFFFAOYSA-H
XLogP-5.58
TPSA345.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.76
LogP ≤ 5-5.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of dicalcium;magnesium;methane;oxocalcium;oxomagnesium;hexahydroxide;dihydrate?
The IUPAC name of dicalcium;magnesium;methane;oxocalcium;oxomagnesium;hexahydroxide;dihydrate (CID 160864770) is dicalcium;magnesium;methane;oxocalcium;oxomagnesium;hexahydroxide;dihydrate.
What is the SMILES notation for dicalcium;magnesium;methane;oxocalcium;oxomagnesium;hexahydroxide;dihydrate?
The canonical SMILES for dicalcium;magnesium;methane;oxocalcium;oxomagnesium;hexahydroxide;dihydrate is C.C.O.O.O=[Ca].O=[Ca].O=[Ca].O=[Mg].O=[Mg].O=[Mg].[Ca+2].[Ca+2].[Mg+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].
What is the InChIKey of dicalcium;magnesium;methane;oxocalcium;oxomagnesium;hexahydroxide;dihydrate?
The InChIKey is GTOBHSXUDIFMHV-UHFFFAOYSA-H. The full InChI is InChI=1S/2CH4.5Ca.4Mg.8H2O.6O/h2*1H4;;;;;;;;;;8*1H2;;;;;;/q;;;;;2*+2;;;;+2;;;;;;;;;;;;;;/p-6.
What are the key properties of dicalcium;magnesium;methane;oxocalcium;oxomagnesium;hexahydroxide;dihydrate?
dicalcium;magnesium;methane;oxocalcium;oxomagnesium;hexahydroxide;dihydrate has a molecular weight of 563.76 g/mol, XLogP of -5.58, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;magnesium;methane;oxocalcium;oxomagnesium;hexahydroxide;dihydrate is sourced from PubChem (CID 160864770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).