1-butyl-2-heptyl-3-hexyl-2H-imidazole

C₂₀H₄₀N₂ — CID 69391242

About 1-butyl-2-heptyl-3-hexyl-2H-imidazole

1-butyl-2-heptyl-3-hexyl-2H-imidazole (PubChem CID 69391242) has the molecular formula C₂₀H₄₀N₂ and a molecular weight of 308.55 g/mol. Its IUPAC name is 1-butyl-2-heptyl-3-hexyl-2H-imidazole.

Molecular Properties

• Compound Name: 1-butyl-2-heptyl-3-hexyl-2H-imidazole
• PubChem CID: 69391242
• Molecular Formula: C₂₀H₄₀N₂
• Molecular Weight: 308.55 g/mol
• Exact Mass: 308.32
• IUPAC Name: 1-butyl-2-heptyl-3-hexyl-2H-imidazole
• SMILES: CCCCCCCC1N(CCCC)C=CN1CCCCCC
• InChI: InChI=1S/C20H40N2/c1-4-7-10-12-13-15-20-21(16-9-6-3)18-19-22(20)17-14-11-8-5-2/h18-20H,4-17H2,1-3H3
• InChIKey: UEBJFDYFTIXAKM-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	308.55
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-heptyl-3-hexyl-2H-imidazole?

The IUPAC name of 1-butyl-2-heptyl-3-hexyl-2H-imidazole (CID 69391242) is 1-butyl-2-heptyl-3-hexyl-2H-imidazole.

What is the SMILES notation for 1-butyl-2-heptyl-3-hexyl-2H-imidazole?

The canonical SMILES for 1-butyl-2-heptyl-3-hexyl-2H-imidazole is CCCCCCCC1N(CCCC)C=CN1CCCCCC.

What is the InChIKey of 1-butyl-2-heptyl-3-hexyl-2H-imidazole?

The InChIKey is UEBJFDYFTIXAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2/c1-4-7-10-12-13-15-20-21(16-9-6-3)18-19-22(20)17-14-11-8-5-2/h18-20H,4-17H2,1-3H3.

What are the key properties of 1-butyl-2-heptyl-3-hexyl-2H-imidazole?

1-butyl-2-heptyl-3-hexyl-2H-imidazole has a molecular weight of 308.55 g/mol, XLogP of 6.14, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-2-heptyl-3-hexyl-2H-imidazole is sourced from PubChem (CID 69391242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 69391242 — identifiers, structure, computed properties (public domain)

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