1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;iron(2+);dichloride

C37H50Cl3FeN3 — CID 173245280

About 1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;iron(2+);dichloride

1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;iron(2+);dichloride (PubChem CID 173245280) has the molecular formula C37H50Cl3FeN3 and a molecular weight of 699.03 g/mol. Its IUPAC name is 1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;iron(2+);dichloride.

Molecular Properties

• Compound Name: 1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;iron(2+);dichloride
• PubChem CID: 173245280
• Molecular Formula: C37H50Cl3FeN3
• Molecular Weight: 699.03 g/mol
• Exact Mass: 697.24
• IUPAC Name: 1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;iron(2+);dichloride
• SMILES: CCCCc1cccc(CCCC)c1/N=C(\C)c1cc(Cl)cc(/C(C)=N/c2c(CCCC)cccc2CCCC)n1.[Cl-].[Cl-].[Fe+2]
• InChI: InChI=1S/C37H50ClN3.2ClH.Fe/c1-7-11-17-29-21-15-22-30(18-12-8-2)36(29)39-27(5)34-25-33(38)26-35(41-34)28(6)40-37-31(19-13-9-3)23-16-24-32(37)20-14-10-4;;;/h15-16,21-26H,7-14,17-20H2,1-6H3;2*1H;/q;;;+2/p-2/b39-27+,40-28+
• InChIKey: VMKXAQNYWLPKIM-VTAPNXOHSA-L
• XLogP: 5.39
• TPSA: 37.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.03
LogP ≤ 5	5.39
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-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;iron(2+);dichloride?

The IUPAC name of 1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;iron(2+);dichloride (CID 173245280) is 1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;iron(2+);dichloride.

What is the SMILES notation for 1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;iron(2+);dichloride?

The canonical SMILES for 1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;iron(2+);dichloride is CCCCc1cccc(CCCC)c1/N=C(\C)c1cc(Cl)cc(/C(C)=N/c2c(CCCC)cccc2CCCC)n1.[Cl-].[Cl-].[Fe+2].

What is the InChIKey of 1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;iron(2+);dichloride?

The InChIKey is VMKXAQNYWLPKIM-VTAPNXOHSA-L. The full InChI is InChI=1S/C37H50ClN3.2ClH.Fe/c1-7-11-17-29-21-15-22-30(18-12-8-2)36(29)39-27(5)34-25-33(38)26-35(41-34)28(6)40-37-31(19-13-9-3)23-16-24-32(37)20-14-10-4;;;/h15-16,21-26H,7-14,17-20H2,1-6H3;2*1H;/q;;;+2/p-2/b39-27+,40-28+;;;.

What are the key properties of 1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;iron(2+);dichloride?

1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;iron(2+);dichloride has a molecular weight of 699.03 g/mol, XLogP of 5.39, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;iron(2+);dichloride is sourced from PubChem (CID 173245280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).