N-[1-[3-ethyl-2-[(E)-icos-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide

C29H56N3O+ — CID 101331835

About N-[1-[3-ethyl-2-[(E)-icos-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide

N-[1-[3-ethyl-2-[(E)-icos-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide (PubChem CID 101331835) has the molecular formula C29H56N3O+ and a molecular weight of 462.79 g/mol. Its IUPAC name is N-[1-[3-ethyl-2-[(E)-icos-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-ethyl-2-[(E)-icos-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
• PubChem CID: 101331835
• Molecular Formula: C29H56N3O+
• Molecular Weight: 462.79 g/mol
• Exact Mass: 462.44
• IUPAC Name: N-[1-[3-ethyl-2-[(E)-icos-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
• SMILES: CCCCCCC/C=C/CCCCCCCCCCCC1N=CC[N+]1(CC)C(C)NC(C)=O
• InChI: InChI=1S/C29H55N3O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-30-25-26-32(29,6-2)27(3)31-28(4)33/h12-13,25,27,29H,5-11,14-24,26H2,1-4H3/p+1/b13-12+
• InChIKey: KKCIYTAAKSKUGF-OUKQBFOZSA-O
• XLogP: 7.92
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 21
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.79
LogP ≤ 5	7.92
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-[3-ethyl-2-[(E)-icos-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?

The IUPAC name of N-[1-[3-ethyl-2-[(E)-icos-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide (CID 101331835) is N-[1-[3-ethyl-2-[(E)-icos-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide.

What is the SMILES notation for N-[1-[3-ethyl-2-[(E)-icos-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?

The canonical SMILES for N-[1-[3-ethyl-2-[(E)-icos-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide is CCCCCCC/C=C/CCCCCCCCCCCC1N=CC[N+]1(CC)C(C)NC(C)=O.

What is the InChIKey of N-[1-[3-ethyl-2-[(E)-icos-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?

The InChIKey is KKCIYTAAKSKUGF-OUKQBFOZSA-O. The full InChI is InChI=1S/C29H55N3O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-30-25-26-32(29,6-2)27(3)31-28(4)33/h12-13,25,27,29H,5-11,14-24,26H2,1-4H3/p+1/b13-12+.

What are the key properties of N-[1-[3-ethyl-2-[(E)-icos-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?

N-[1-[3-ethyl-2-[(E)-icos-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide has a molecular weight of 462.79 g/mol, XLogP of 7.92, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-ethyl-2-[(E)-icos-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide is sourced from PubChem (CID 101331835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).