N-[2-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide

C27H52N3O+ — CID 101331593

About N-[2-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide

N-[2-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide (PubChem CID 101331593) has the molecular formula C27H52N3O+ and a molecular weight of 434.73 g/mol. Its IUPAC name is N-[2-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
• PubChem CID: 101331593
• Molecular Formula: C27H52N3O+
• Molecular Weight: 434.73 g/mol
• Exact Mass: 434.41
• IUPAC Name: N-[2-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
• SMILES: CCCCCCCCCCCCCCCC/C=C/C1=NCC[N+]1(CC)CCNC(C)=O
• InChI: InChI=1S/C27H51N3O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-29-23-25-30(27,5-2)24-22-28-26(3)31/h20-21H,4-19,22-25H2,1-3H3/p+1/b21-20+
• InChIKey: LLTFXXITOQRARL-QZQOTICOSA-O
• XLogP: 6.80
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.73
LogP ≤ 5	6.80
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide?

The IUPAC name of N-[2-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide (CID 101331593) is N-[2-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide.

What is the SMILES notation for N-[2-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide?

The canonical SMILES for N-[2-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide is CCCCCCCCCCCCCCCC/C=C/C1=NCC[N+]1(CC)CCNC(C)=O.

What is the InChIKey of N-[2-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide?

The InChIKey is LLTFXXITOQRARL-QZQOTICOSA-O. The full InChI is InChI=1S/C27H51N3O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-29-23-25-30(27,5-2)24-22-28-26(3)31/h20-21H,4-19,22-25H2,1-3H3/p+1/b21-20+.

What are the key properties of N-[2-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide?

N-[2-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide has a molecular weight of 434.73 g/mol, XLogP of 6.80, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide is sourced from PubChem (CID 101331593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).