1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;vanadium;trichloride

C37H50Cl4N3V-3 — CID 173243533

About 1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;vanadium;trichloride

1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;vanadium;trichloride (PubChem CID 173243533) has the molecular formula C37H50Cl4N3V-3 and a molecular weight of 729.58 g/mol. Its IUPAC name is 1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;vanadium;trichloride.

Molecular Properties

• Compound Name: 1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;vanadium;trichloride
• PubChem CID: 173243533
• Molecular Formula: C37H50Cl4N3V-3
• Molecular Weight: 729.58 g/mol
• Exact Mass: 727.22
• IUPAC Name: 1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;vanadium;trichloride
• SMILES: CCCCc1cccc(CCCC)c1/N=C(\C)c1cc(Cl)cc(/C(C)=N/c2c(CCCC)cccc2CCCC)n1.[Cl-].[Cl-].[Cl-].[V]
• InChI: InChI=1S/C37H50ClN3.3ClH.V/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;3*1H;/p-3/b39-27+,40-28+
• InChIKey: PPYQXPIAQODSQM-OCEZLGHTSA-K
• XLogP: 2.40
• TPSA: 37.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.58
LogP ≤ 5	2.40
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 1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;vanadium;trichloride?

The IUPAC name of 1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;vanadium;trichloride (CID 173243533) is 1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;vanadium;trichloride.

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

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

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

The InChIKey is PPYQXPIAQODSQM-OCEZLGHTSA-K. The full InChI is InChI=1S/C37H50ClN3.3ClH.V/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;3*1H;/p-3/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;vanadium;trichloride?

1-[4-chloro-6-[N-(2,6-dibutylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)ethanimine;vanadium;trichloride has a molecular weight of 729.58 g/mol, XLogP of 2.40, 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;vanadium;trichloride is sourced from PubChem (CID 173243533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).