N-[1-[3-ethyl-2-[(E)-henicos-18-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide

C30H58N3O+ — CID 101331997

About N-[1-[3-ethyl-2-[(E)-henicos-18-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide

N-[1-[3-ethyl-2-[(E)-henicos-18-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide (PubChem CID 101331997) has the molecular formula C30H58N3O+ and a molecular weight of 476.81 g/mol. Its IUPAC name is N-[1-[3-ethyl-2-[(E)-henicos-18-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-ethyl-2-[(E)-henicos-18-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
• PubChem CID: 101331997
• Molecular Formula: C30H58N3O+
• Molecular Weight: 476.81 g/mol
• Exact Mass: 476.46
• IUPAC Name: N-[1-[3-ethyl-2-[(E)-henicos-18-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
• SMILES: CC/C=C/CCCCCCCCCCCCCCCCCC1NC=C[N+]1(CC)C(C)NC(C)=O
• InChI: InChI=1S/C30H57N3O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-31-26-27-33(30,6-2)28(3)32-29(4)34/h7-8,26-28,30-31H,5-6,9-25H2,1-4H3/p+1/b8-7+
• InChIKey: XTWCOJFNRUYNLD-BQYQJAHWSA-O
• XLogP: 8.30
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 22
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.81
LogP ≤ 5	8.30
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-[1-[3-ethyl-2-[(E)-henicos-18-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?

The IUPAC name of N-[1-[3-ethyl-2-[(E)-henicos-18-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide (CID 101331997) is N-[1-[3-ethyl-2-[(E)-henicos-18-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide.

What is the SMILES notation for N-[1-[3-ethyl-2-[(E)-henicos-18-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?

The canonical SMILES for N-[1-[3-ethyl-2-[(E)-henicos-18-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide is CC/C=C/CCCCCCCCCCCCCCCCCC1NC=C[N+]1(CC)C(C)NC(C)=O.

What is the InChIKey of N-[1-[3-ethyl-2-[(E)-henicos-18-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?

The InChIKey is XTWCOJFNRUYNLD-BQYQJAHWSA-O. The full InChI is InChI=1S/C30H57N3O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-31-26-27-33(30,6-2)28(3)32-29(4)34/h7-8,26-28,30-31H,5-6,9-25H2,1-4H3/p+1/b8-7+.

What are the key properties of N-[1-[3-ethyl-2-[(E)-henicos-18-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?

N-[1-[3-ethyl-2-[(E)-henicos-18-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide has a molecular weight of 476.81 g/mol, XLogP of 8.30, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-ethyl-2-[(E)-henicos-18-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide is sourced from PubChem (CID 101331997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).