1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;dichloroiron

C26H28Cl3FeN3 — CID 163240919

About 1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;dichloroiron

1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;dichloroiron (PubChem CID 163240919) has the molecular formula C26H28Cl3FeN3 and a molecular weight of 544.74 g/mol. Its IUPAC name is 1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;dichloroiron.

Molecular Properties

• Compound Name: 1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;dichloroiron
• PubChem CID: 163240919
• Molecular Formula: C26H28Cl3FeN3
• Molecular Weight: 544.74 g/mol
• Exact Mass: 543.07
• IUPAC Name: 1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;dichloroiron
• SMILES: C/C(=N\c1c(C)cc(C)cc1C)c1cccc(/C(C)=N/c2c(C)cc(C)cc2Cl)n1.Cl[Fe]Cl
• InChI: InChI=1S/C26H28ClN3.2ClH.Fe/c1-15-11-17(3)25(18(4)12-15)28-20(6)23-9-8-10-24(30-23)21(7)29-26-19(5)13-16(2)14-22(26)27;;;/h8-14H,1-7H3;2*1H;/q;;;+2/p-2/b28-20+,29-21+
• InChIKey: NQTJZSBVCKZXRZ-SZARAPANSA-L
• XLogP: 8.94
• TPSA: 37.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.74
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;dichloroiron?

The IUPAC name of 1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;dichloroiron (CID 163240919) is 1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;dichloroiron.

What is the SMILES notation for 1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;dichloroiron?

The canonical SMILES for 1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;dichloroiron is C/C(=N\c1c(C)cc(C)cc1C)c1cccc(/C(C)=N/c2c(C)cc(C)cc2Cl)n1.Cl[Fe]Cl.

What is the InChIKey of 1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;dichloroiron?

The InChIKey is NQTJZSBVCKZXRZ-SZARAPANSA-L. The full InChI is InChI=1S/C26H28ClN3.2ClH.Fe/c1-15-11-17(3)25(18(4)12-15)28-20(6)23-9-8-10-24(30-23)21(7)29-26-19(5)13-16(2)14-22(26)27;;;/h8-14H,1-7H3;2*1H;/q;;;+2/p-2/b28-20+,29-21+;;;.

What are the key properties of 1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;dichloroiron?

1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;dichloroiron has a molecular weight of 544.74 g/mol, XLogP of 8.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;dichloroiron is sourced from PubChem (CID 163240919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).