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

C26H51N2O+ — CID 101330600

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

2-[3-ethyl-2-[(E)-nonadec-3-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol (PubChem CID 101330600) has the molecular formula C26H51N2O+ and a molecular weight of 407.71 g/mol. Its IUPAC name is 2-[3-ethyl-2-[(E)-nonadec-3-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol.

Molecular Properties

• Compound Name: 2-[3-ethyl-2-[(E)-nonadec-3-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
• PubChem CID: 101330600
• Molecular Formula: C26H51N2O+
• Molecular Weight: 407.71 g/mol
• Exact Mass: 407.40
• IUPAC Name: 2-[3-ethyl-2-[(E)-nonadec-3-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
• SMILES: CCCCCCCCCCCCCCC/C=C/CCC1NC=C[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/h18-19,22-23,26-27,29H,3-17,20-21,24-25H2,1-2H3/q+1/b19-18+
• InChIKey: JZMSOZGJUDGQCQ-VHEBQXMUSA-N
• XLogP: 7.03
• TPSA: 32.26 Ų
• H-Bond Donors: 2
• 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	7.03
H-Bond Donors ≤ 5	2
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-3-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol?

The IUPAC name of 2-[3-ethyl-2-[(E)-nonadec-3-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol (CID 101330600) is 2-[3-ethyl-2-[(E)-nonadec-3-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol.

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

The canonical SMILES for 2-[3-ethyl-2-[(E)-nonadec-3-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol is CCCCCCCCCCCCCCC/C=C/CCC1NC=C[N+]1(CC)CCO.

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

The InChIKey is JZMSOZGJUDGQCQ-VHEBQXMUSA-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/h18-19,22-23,26-27,29H,3-17,20-21,24-25H2,1-2H3/q+1/b19-18+.

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

2-[3-ethyl-2-[(E)-nonadec-3-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol has a molecular weight of 407.71 g/mol, XLogP of 7.03, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-ethyl-2-[(E)-nonadec-3-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol is sourced from PubChem (CID 101330600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).