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

C26H51N2O+ — CID 101330563

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

2-[3-ethyl-2-[(E)-nonadec-2-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol (PubChem CID 101330563) has the molecular formula C26H51N2O+ and a molecular weight of 407.71 g/mol. Its IUPAC name is 2-[3-ethyl-2-[(E)-nonadec-2-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol.

Molecular Properties

• Compound Name: 2-[3-ethyl-2-[(E)-nonadec-2-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
• PubChem CID: 101330563
• Molecular Formula: C26H51N2O+
• Molecular Weight: 407.71 g/mol
• Exact Mass: 407.40
• IUPAC Name: 2-[3-ethyl-2-[(E)-nonadec-2-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
• SMILES: CCCCCCCCCCCCCCCC/C=C/CC1N=CC[N+]1(CC)CCO
• InChI: InChI=1S/C26H51N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-27-22-23-28(26,4-2)24-25-29/h19-20,22,26,29H,3-18,21,23-25H2,1-2H3/q+1/b20-19+
• InChIKey: QSUDXSJFAHOYAA-FMQUCBEESA-N
• XLogP: 7.04
• TPSA: 32.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.71
LogP ≤ 5	7.04
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 2-[3-ethyl-2-[(E)-nonadec-2-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?

The IUPAC name of 2-[3-ethyl-2-[(E)-nonadec-2-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol (CID 101330563) is 2-[3-ethyl-2-[(E)-nonadec-2-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol.

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

The canonical SMILES for 2-[3-ethyl-2-[(E)-nonadec-2-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol is CCCCCCCCCCCCCCCC/C=C/CC1N=CC[N+]1(CC)CCO.

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

The InChIKey is QSUDXSJFAHOYAA-FMQUCBEESA-N. The full InChI is InChI=1S/C26H51N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-27-22-23-28(26,4-2)24-25-29/h19-20,22,26,29H,3-18,21,23-25H2,1-2H3/q+1/b20-19+.

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

2-[3-ethyl-2-[(E)-nonadec-2-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol has a molecular weight of 407.71 g/mol, XLogP of 7.04, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-ethyl-2-[(E)-nonadec-2-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol is sourced from PubChem (CID 101330563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).