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

C₂₆H₅₂N₂ — CID 69390321

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

1-butyl-3-hexyl-2-tridecyl-2H-imidazole (PubChem CID 69390321) has the molecular formula C₂₆H₅₂N₂ and a molecular weight of 392.72 g/mol. Its IUPAC name is 1-butyl-3-hexyl-2-tridecyl-2H-imidazole.

Molecular Properties

• Compound Name: 1-butyl-3-hexyl-2-tridecyl-2H-imidazole
• PubChem CID: 69390321
• Molecular Formula: C₂₆H₅₂N₂
• Molecular Weight: 392.72 g/mol
• Exact Mass: 392.41
• IUPAC Name: 1-butyl-3-hexyl-2-tridecyl-2H-imidazole
• SMILES: CCCCCCCCCCCCCC1N(CCCC)C=CN1CCCCCC
• InChI: InChI=1S/C26H52N2/c1-4-7-10-12-13-14-15-16-17-18-19-21-26-27(22-9-6-3)24-25-28(26)23-20-11-8-5-2/h24-26H,4-23H2,1-3H3
• InChIKey: PJANROFTQHBOTC-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.72
LogP ≤ 5	8.48
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-3-hexyl-2-tridecyl-2H-imidazole?

The IUPAC name of 1-butyl-3-hexyl-2-tridecyl-2H-imidazole (CID 69390321) is 1-butyl-3-hexyl-2-tridecyl-2H-imidazole.

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

The canonical SMILES for 1-butyl-3-hexyl-2-tridecyl-2H-imidazole is CCCCCCCCCCCCCC1N(CCCC)C=CN1CCCCCC.

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

The InChIKey is PJANROFTQHBOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N2/c1-4-7-10-12-13-14-15-16-17-18-19-21-26-27(22-9-6-3)24-25-28(26)23-20-11-8-5-2/h24-26H,4-23H2,1-3H3.

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

1-butyl-3-hexyl-2-tridecyl-2H-imidazole has a molecular weight of 392.72 g/mol, XLogP of 8.48, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-hexyl-2-tridecyl-2H-imidazole is sourced from PubChem (CID 69390321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 69390321 — identifiers, structure, computed properties (public domain)

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