pentacalcium;methanolate;dichloride

C8H24Ca5Cl2O8 — CID 173394213

IUPACpentacalcium;methanolate;dichloride
SMILESC[O-].C[O-].C[O-].C[O-].C[O-].C[O-].C[O-].C[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Cl-].[Cl-]
InChIInChI=1S/8CH3O.5Ca.2ClH/c8*1-2;;;;;;;/h8*1H3;;;;;;2*1H/q8*-1;5*+2;;/p-2
InChIKeyZSTOQXSFTVZLFW-UHFFFAOYSA-L
MW519.57 g/mol
LogP-16.08
Rot. Bonds

About pentacalcium;methanolate;dichloride

pentacalcium;methanolate;dichloride (PubChem CID 173394213) has the molecular formula C8H24Ca5Cl2O8 and a molecular weight of 519.57 g/mol. Its IUPAC name is pentacalcium;methanolate;dichloride.

Molecular Properties

Compound Namepentacalcium;methanolate;dichloride
PubChem CID173394213
Molecular FormulaC8H24Ca5Cl2O8
Molecular Weight519.57 g/mol
Exact Mass517.90
IUPAC Namepentacalcium;methanolate;dichloride
SMILESC[O-].C[O-].C[O-].C[O-].C[O-].C[O-].C[O-].C[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Cl-].[Cl-]
InChIInChI=1S/8CH3O.5Ca.2ClH/c8*1-2;;;;;;;/h8*1H3;;;;;;2*1H/q8*-1;5*+2;;/p-2
InChIKeyZSTOQXSFTVZLFW-UHFFFAOYSA-L
XLogP-16.08
TPSA184.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 5-16.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 175797904
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CID 91866256
methane;methanolate
CID 159418358
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CID 87666391
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CID 175717492
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CID 159634426
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Frequently Asked Questions

What is the IUPAC name of pentacalcium;methanolate;dichloride?
The IUPAC name of pentacalcium;methanolate;dichloride (CID 173394213) is pentacalcium;methanolate;dichloride.
What is the SMILES notation for pentacalcium;methanolate;dichloride?
The canonical SMILES for pentacalcium;methanolate;dichloride is C[O-].C[O-].C[O-].C[O-].C[O-].C[O-].C[O-].C[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Cl-].[Cl-].
What is the InChIKey of pentacalcium;methanolate;dichloride?
The InChIKey is ZSTOQXSFTVZLFW-UHFFFAOYSA-L. The full InChI is InChI=1S/8CH3O.5Ca.2ClH/c8*1-2;;;;;;;/h8*1H3;;;;;;2*1H/q8*-1;5*+2;;/p-2.
What are the key properties of pentacalcium;methanolate;dichloride?
pentacalcium;methanolate;dichloride has a molecular weight of 519.57 g/mol, XLogP of -16.08, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentacalcium;methanolate;dichloride is sourced from PubChem (CID 173394213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).