N-[2-[3-ethyl-2-[(E)-heptadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide

C26H50N3O+ — CID 101331563

About N-[2-[3-ethyl-2-[(E)-heptadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide

N-[2-[3-ethyl-2-[(E)-heptadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide (PubChem CID 101331563) has the molecular formula C26H50N3O+ and a molecular weight of 420.71 g/mol. Its IUPAC name is N-[2-[3-ethyl-2-[(E)-heptadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[3-ethyl-2-[(E)-heptadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
• PubChem CID: 101331563
• Molecular Formula: C26H50N3O+
• Molecular Weight: 420.71 g/mol
• Exact Mass: 420.39
• IUPAC Name: N-[2-[3-ethyl-2-[(E)-heptadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
• SMILES: CCCCCCCCCCCC/C=C/CCCC1NC=C[N+]1(CC)CCNC(C)=O
• InChI: InChI=1S/C26H49N3O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-28-22-24-29(26,5-2)23-21-27-25(3)30/h16-17,22,24,26,28H,4-15,18-21,23H2,1-3H3/p+1/b17-16+
• InChIKey: XMPHWEKMZKIBNU-WUKNDPDISA-O
• XLogP: 6.40
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 19
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.71
LogP ≤ 5	6.40
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 N-[2-[3-ethyl-2-[(E)-heptadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?

The IUPAC name of N-[2-[3-ethyl-2-[(E)-heptadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide (CID 101331563) is N-[2-[3-ethyl-2-[(E)-heptadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide.

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

The canonical SMILES for N-[2-[3-ethyl-2-[(E)-heptadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide is CCCCCCCCCCCC/C=C/CCCC1NC=C[N+]1(CC)CCNC(C)=O.

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

The InChIKey is XMPHWEKMZKIBNU-WUKNDPDISA-O. The full InChI is InChI=1S/C26H49N3O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-28-22-24-29(26,5-2)23-21-27-25(3)30/h16-17,22,24,26,28H,4-15,18-21,23H2,1-3H3/p+1/b17-16+.

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

N-[2-[3-ethyl-2-[(E)-heptadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide has a molecular weight of 420.71 g/mol, XLogP of 6.40, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-ethyl-2-[(E)-heptadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide is sourced from PubChem (CID 101331563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).