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

C28H54N3O+ — CID 101331716

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

N-[1-[3-ethyl-2-[(E)-nonadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide (PubChem CID 101331716) has the molecular formula C28H54N3O+ and a molecular weight of 448.76 g/mol. Its IUPAC name is N-[1-[3-ethyl-2-[(E)-nonadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-ethyl-2-[(E)-nonadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
• PubChem CID: 101331716
• Molecular Formula: C28H54N3O+
• Molecular Weight: 448.76 g/mol
• Exact Mass: 448.43
• IUPAC Name: N-[1-[3-ethyl-2-[(E)-nonadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
• SMILES: CCCCCCCCCCCCCCC/C=C/CCC1N=CC[N+]1(CC)C(C)NC(C)=O
• InChI: InChI=1S/C28H53N3O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-29-24-25-31(28,6-2)26(3)30-27(4)32/h20-21,24,26,28H,5-19,22-23,25H2,1-4H3/p+1/b21-20+
• InChIKey: CWUPBTIFWSDIQK-QZQOTICOSA-O
• XLogP: 7.53
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.76
LogP ≤ 5	7.53
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)-nonadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?

The IUPAC name of N-[1-[3-ethyl-2-[(E)-nonadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide (CID 101331716) is N-[1-[3-ethyl-2-[(E)-nonadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide.

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

The canonical SMILES for N-[1-[3-ethyl-2-[(E)-nonadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide is CCCCCCCCCCCCCCC/C=C/CCC1N=CC[N+]1(CC)C(C)NC(C)=O.

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

The InChIKey is CWUPBTIFWSDIQK-QZQOTICOSA-O. The full InChI is InChI=1S/C28H53N3O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-29-24-25-31(28,6-2)26(3)30-27(4)32/h20-21,24,26,28H,5-19,22-23,25H2,1-4H3/p+1/b21-20+.

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

N-[1-[3-ethyl-2-[(E)-nonadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide has a molecular weight of 448.76 g/mol, XLogP of 7.53, 20 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)-nonadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide is sourced from PubChem (CID 101331716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).