1-[3-ethyl-2-[(E)-octadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol

C25H49N2O+ — CID 101330442

About 1-[3-ethyl-2-[(E)-octadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol

1-[3-ethyl-2-[(E)-octadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol (PubChem CID 101330442) has the molecular formula C25H49N2O+ and a molecular weight of 393.68 g/mol. Its IUPAC name is 1-[3-ethyl-2-[(E)-octadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol.

Molecular Properties

• Compound Name: 1-[3-ethyl-2-[(E)-octadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
• PubChem CID: 101330442
• Molecular Formula: C25H49N2O+
• Molecular Weight: 393.68 g/mol
• Exact Mass: 393.38
• IUPAC Name: 1-[3-ethyl-2-[(E)-octadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
• SMILES: CCCCCCCCCCCCCC/C=C/CCC1N=CC[N+]1(CC)C(C)O
• InChI: InChI=1S/C25H49N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-26-22-23-27(25,5-2)24(3)28/h18-19,22,24-25,28H,4-17,20-21,23H2,1-3H3/q+1/b19-18+
• InChIKey: HIGQXRQZJOQUNE-VHEBQXMUSA-N
• XLogP: 7.00
• TPSA: 32.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.68
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-2-[(E)-octadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?

The IUPAC name of 1-[3-ethyl-2-[(E)-octadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol (CID 101330442) is 1-[3-ethyl-2-[(E)-octadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol.

What is the SMILES notation for 1-[3-ethyl-2-[(E)-octadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?

The canonical SMILES for 1-[3-ethyl-2-[(E)-octadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol is CCCCCCCCCCCCCC/C=C/CCC1N=CC[N+]1(CC)C(C)O.

What is the InChIKey of 1-[3-ethyl-2-[(E)-octadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?

The InChIKey is HIGQXRQZJOQUNE-VHEBQXMUSA-N. The full InChI is InChI=1S/C25H49N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-26-22-23-27(25,5-2)24(3)28/h18-19,22,24-25,28H,4-17,20-21,23H2,1-3H3/q+1/b19-18+.

What are the key properties of 1-[3-ethyl-2-[(E)-octadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?

1-[3-ethyl-2-[(E)-octadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol has a molecular weight of 393.68 g/mol, XLogP of 7.00, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-ethyl-2-[(E)-octadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol is sourced from PubChem (CID 101330442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).