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

C37H51Cl2N3V — CID 173243561

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

N-(2,6-dibutylphenyl)-1-[6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride (PubChem CID 173243561) has the molecular formula C37H51Cl2N3V and a molecular weight of 659.69 g/mol. Its IUPAC name is N-(2,6-dibutylphenyl)-1-[6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride.

Molecular Properties

• Compound Name: N-(2,6-dibutylphenyl)-1-[6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride
• PubChem CID: 173243561
• Molecular Formula: C37H51Cl2N3V
• Molecular Weight: 659.69 g/mol
• Exact Mass: 658.29
• IUPAC Name: N-(2,6-dibutylphenyl)-1-[6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride
• SMILES: CCCCc1cccc(CCCC)c1/N=C(\C)c1cccc(/C(C)=N/c2c(CCCC)cccc2CCCC)n1.[Cl-].[Cl-].[V+2]
• InChI: InChI=1S/C37H51N3.2ClH.V/c1-7-11-18-30-22-15-23-31(19-12-8-2)36(30)38-28(5)34-26-17-27-35(40-34)29(6)39-37-32(20-13-9-3)24-16-25-33(37)21-14-10-4;;;/h15-17,22-27H,7-14,18-21H2,1-6H3;2*1H;/q;;;+2/p-2/b38-28+,39-29+
• InChIKey: CMLFFEQRLWJTMW-JILKOHPASA-L
• XLogP: 4.74
• TPSA: 37.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.69
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dibutylphenyl)-1-[6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride?

The IUPAC name of N-(2,6-dibutylphenyl)-1-[6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride (CID 173243561) is N-(2,6-dibutylphenyl)-1-[6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride.

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

The canonical SMILES for N-(2,6-dibutylphenyl)-1-[6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride is CCCCc1cccc(CCCC)c1/N=C(\C)c1cccc(/C(C)=N/c2c(CCCC)cccc2CCCC)n1.[Cl-].[Cl-].[V+2].

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

The InChIKey is CMLFFEQRLWJTMW-JILKOHPASA-L. The full InChI is InChI=1S/C37H51N3.2ClH.V/c1-7-11-18-30-22-15-23-31(19-12-8-2)36(30)38-28(5)34-26-17-27-35(40-34)29(6)39-37-32(20-13-9-3)24-16-25-33(37)21-14-10-4;;;/h15-17,22-27H,7-14,18-21H2,1-6H3;2*1H;/q;;;+2/p-2/b38-28+,39-29+;;;.

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

N-(2,6-dibutylphenyl)-1-[6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride has a molecular weight of 659.69 g/mol, XLogP of 4.74, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dibutylphenyl)-1-[6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride is sourced from PubChem (CID 173243561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).