cyclohexane;iron(3+);bis(2-methanimidoylphenolate);chloride

C20H24ClFeN2O2 — CID 45110648

IUPACcyclohexane;iron(3+);bis(2-methanimidoylphenolate);chloride
SMILESC1CCCCC1.[Cl-].[Fe+3].[H]/N=C/c1ccccc1[O-].[H]/N=C/c1ccccc1[O-]
InChIInChI=1S/2C7H7NO.C6H12.ClH.Fe/c2*8-5-6-3-1-2-4-7(6)9;1-2-4-6-5-3-1;;/h2*1-5,8-9H;1-6H2;1H;/q;;;;+3/p-3/b2*8-5+;;;
InChIKeyFZEJNIFLZBGHQK-LPJLZGJRSA-K
MW415.72 g/mol
LogP0.86
Rot. Bonds2

About cyclohexane;iron(3+);bis(2-methanimidoylphenolate);chloride

cyclohexane;iron(3+);bis(2-methanimidoylphenolate);chloride (PubChem CID 45110648) has the molecular formula C20H24ClFeN2O2 and a molecular weight of 415.72 g/mol. Its IUPAC name is cyclohexane;iron(3+);bis(2-methanimidoylphenolate);chloride.

Molecular Properties

Compound Namecyclohexane;iron(3+);bis(2-methanimidoylphenolate);chloride
PubChem CID45110648
Molecular FormulaC20H24ClFeN2O2
Molecular Weight415.72 g/mol
Exact Mass415.09
IUPAC Namecyclohexane;iron(3+);bis(2-methanimidoylphenolate);chloride
SMILESC1CCCCC1.[Cl-].[Fe+3].[H]/N=C/c1ccccc1[O-].[H]/N=C/c1ccccc1[O-]
InChIInChI=1S/2C7H7NO.C6H12.ClH.Fe/c2*8-5-6-3-1-2-4-7(6)9;1-2-4-6-5-3-1;;/h2*1-5,8-9H;1-6H2;1H;/q;;;;+3/p-3/b2*8-5+;;;
InChIKeyFZEJNIFLZBGHQK-LPJLZGJRSA-K
XLogP0.86
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.72
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexane;iron(3+);bis(2-methanimidoylphenolate);chloride?
The IUPAC name of cyclohexane;iron(3+);bis(2-methanimidoylphenolate);chloride (CID 45110648) is cyclohexane;iron(3+);bis(2-methanimidoylphenolate);chloride.
What is the SMILES notation for cyclohexane;iron(3+);bis(2-methanimidoylphenolate);chloride?
The canonical SMILES for cyclohexane;iron(3+);bis(2-methanimidoylphenolate);chloride is C1CCCCC1.[Cl-].[Fe+3].[H]/N=C/c1ccccc1[O-].[H]/N=C/c1ccccc1[O-].
What is the InChIKey of cyclohexane;iron(3+);bis(2-methanimidoylphenolate);chloride?
The InChIKey is FZEJNIFLZBGHQK-LPJLZGJRSA-K. The full InChI is InChI=1S/2C7H7NO.C6H12.ClH.Fe/c2*8-5-6-3-1-2-4-7(6)9;1-2-4-6-5-3-1;;/h2*1-5,8-9H;1-6H2;1H;/q;;;;+3/p-3/b2*8-5+;;;.
What are the key properties of cyclohexane;iron(3+);bis(2-methanimidoylphenolate);chloride?
cyclohexane;iron(3+);bis(2-methanimidoylphenolate);chloride has a molecular weight of 415.72 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;iron(3+);bis(2-methanimidoylphenolate);chloride is sourced from PubChem (CID 45110648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).