bis[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]azanide;dichloroiron(1+)

C22H28Cl2FeN3O2 — CID 18719212

IUPACbis[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]azanide;dichloroiron(1+)
SMILESCOC(/C=N/c1c(C)cccc1C)[N-]C(/C=N/c1c(C)cccc1C)OC.Cl[Fe+]Cl
InChIInChI=1S/C22H28N3O2.2ClH.Fe/c1-15-9-7-10-16(2)21(15)23-13-19(26-5)25-20(27-6)14-24-22-17(3)11-8-12-18(22)4;;;/h7-14,19-20H,1-6H3;2*1H;/q-1;;;+3/p-2/b23-13+,24-14+;;;
InChIKeyMVMPDCGVHGXKBK-IRGXHNTLSA-L
MW493.24 g/mol
LogP6.72
Rot. Bonds8

About bis[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]azanide;dichloroiron(1+)

bis[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]azanide;dichloroiron(1+) (PubChem CID 18719212) has the molecular formula C22H28Cl2FeN3O2 and a molecular weight of 493.24 g/mol. Its IUPAC name is bis[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]azanide;dichloroiron(1+).

Molecular Properties

Compound Namebis[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]azanide;dichloroiron(1+)
PubChem CID18719212
Molecular FormulaC22H28Cl2FeN3O2
Molecular Weight493.24 g/mol
Exact Mass492.09
IUPAC Namebis[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]azanide;dichloroiron(1+)
SMILESCOC(/C=N/c1c(C)cccc1C)[N-]C(/C=N/c1c(C)cccc1C)OC.Cl[Fe+]Cl
InChIInChI=1S/C22H28N3O2.2ClH.Fe/c1-15-9-7-10-16(2)21(15)23-13-19(26-5)25-20(27-6)14-24-22-17(3)11-8-12-18(22)4;;;/h7-14,19-20H,1-6H3;2*1H;/q-1;;;+3/p-2/b23-13+,24-14+;;;
InChIKeyMVMPDCGVHGXKBK-IRGXHNTLSA-L
XLogP6.72
TPSA57.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.24
LogP ≤ 56.72
H-Bond Donors ≤ 50
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 bis[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]azanide;dichloroiron(1+)?
The IUPAC name of bis[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]azanide;dichloroiron(1+) (CID 18719212) is bis[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]azanide;dichloroiron(1+).
What is the SMILES notation for bis[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]azanide;dichloroiron(1+)?
The canonical SMILES for bis[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]azanide;dichloroiron(1+) is COC(/C=N/c1c(C)cccc1C)[N-]C(/C=N/c1c(C)cccc1C)OC.Cl[Fe+]Cl.
What is the InChIKey of bis[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]azanide;dichloroiron(1+)?
The InChIKey is MVMPDCGVHGXKBK-IRGXHNTLSA-L. The full InChI is InChI=1S/C22H28N3O2.2ClH.Fe/c1-15-9-7-10-16(2)21(15)23-13-19(26-5)25-20(27-6)14-24-22-17(3)11-8-12-18(22)4;;;/h7-14,19-20H,1-6H3;2*1H;/q-1;;;+3/p-2/b23-13+,24-14+;;;.
What are the key properties of bis[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]azanide;dichloroiron(1+)?
bis[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]azanide;dichloroiron(1+) has a molecular weight of 493.24 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]azanide;dichloroiron(1+) is sourced from PubChem (CID 18719212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).