1-hexyl-3-methylimidazolidin-1-ium acetate

C₁₂H₂₆N₂O₂ — CID 162325421

About 1-hexyl-3-methylimidazolidin-1-ium acetate

1-hexyl-3-methylimidazolidin-1-ium acetate (PubChem CID 162325421) has the molecular formula C₁₂H₂₆N₂O₂ and a molecular weight of 230.35 g/mol. Its IUPAC name is 1-hexyl-3-methylimidazolidin-1-ium acetate.

Molecular Properties

• Compound Name: 1-hexyl-3-methylimidazolidin-1-ium acetate
• PubChem CID: 162325421
• Molecular Formula: C₁₂H₂₆N₂O₂
• Molecular Weight: 230.35 g/mol
• Exact Mass: 230.20
• IUPAC Name: 1-hexyl-3-methylimidazolidin-1-ium acetate
• SMILES: CC(=O)[O-].CCCCCC[NH+]1CCN(C)C1
• InChI: InChI=1S/C10H22N2.C2H4O2/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-2(3)4/h3-10H2,1-2H3;1H3,(H,3,4)
• InChIKey: KSKGWWPXRNAVBD-UHFFFAOYSA-N
• XLogP: -0.89
• TPSA: 47.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	230.35
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-methylimidazolidin-1-ium acetate?

The IUPAC name of 1-hexyl-3-methylimidazolidin-1-ium acetate (CID 162325421) is 1-hexyl-3-methylimidazolidin-1-ium acetate.

What is the SMILES notation for 1-hexyl-3-methylimidazolidin-1-ium acetate?

The canonical SMILES for 1-hexyl-3-methylimidazolidin-1-ium acetate is CC(=O)[O-].CCCCCC[NH+]1CCN(C)C1.

What is the InChIKey of 1-hexyl-3-methylimidazolidin-1-ium acetate?

The InChIKey is KSKGWWPXRNAVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2.C2H4O2/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-2(3)4/h3-10H2,1-2H3;1H3,(H,3,4).

What are the key properties of 1-hexyl-3-methylimidazolidin-1-ium acetate?

1-hexyl-3-methylimidazolidin-1-ium acetate has a molecular weight of 230.35 g/mol, XLogP of -0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hexyl-3-methylimidazolidin-1-ium acetate is sourced from PubChem (CID 162325421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162325421 — identifiers, structure, computed properties (public domain)

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