N-[1-[1-ethyl-2-[(E)-octadec-14-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide

C27H52N3O+ — CID 101331589

About N-[1-[1-ethyl-2-[(E)-octadec-14-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide

N-[1-[1-ethyl-2-[(E)-octadec-14-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide (PubChem CID 101331589) has the molecular formula C27H52N3O+ and a molecular weight of 434.73 g/mol. Its IUPAC name is N-[1-[1-ethyl-2-[(E)-octadec-14-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[1-ethyl-2-[(E)-octadec-14-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
• PubChem CID: 101331589
• Molecular Formula: C27H52N3O+
• Molecular Weight: 434.73 g/mol
• Exact Mass: 434.41
• IUPAC Name: N-[1-[1-ethyl-2-[(E)-octadec-14-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
• SMILES: CCC/C=C/CCCCCCCCCCCCCC1=NCC[N+]1(CC)C(C)NC(C)=O
• InChI: InChI=1S/C27H51N3O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-28-23-24-30(27,6-2)25(3)29-26(4)31/h8-9,25H,5-7,10-24H2,1-4H3/p+1/b9-8+
• InChIKey: KTCMDCMEAJGEIE-CMDGGOBGSA-O
• XLogP: 7.14
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 19
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.73
LogP ≤ 5	7.14
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 N-[1-[1-ethyl-2-[(E)-octadec-14-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide?

The IUPAC name of N-[1-[1-ethyl-2-[(E)-octadec-14-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide (CID 101331589) is N-[1-[1-ethyl-2-[(E)-octadec-14-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide.

What is the SMILES notation for N-[1-[1-ethyl-2-[(E)-octadec-14-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide?

The canonical SMILES for N-[1-[1-ethyl-2-[(E)-octadec-14-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide is CCC/C=C/CCCCCCCCCCCCCC1=NCC[N+]1(CC)C(C)NC(C)=O.

What is the InChIKey of N-[1-[1-ethyl-2-[(E)-octadec-14-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide?

The InChIKey is KTCMDCMEAJGEIE-CMDGGOBGSA-O. The full InChI is InChI=1S/C27H51N3O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-28-23-24-30(27,6-2)25(3)29-26(4)31/h8-9,25H,5-7,10-24H2,1-4H3/p+1/b9-8+.

What are the key properties of N-[1-[1-ethyl-2-[(E)-octadec-14-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide?

N-[1-[1-ethyl-2-[(E)-octadec-14-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide has a molecular weight of 434.73 g/mol, XLogP of 7.14, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-ethyl-2-[(E)-octadec-14-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide is sourced from PubChem (CID 101331589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).