N-[1-[3-ethyl-2-[(E)-heptadec-10-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide

C26H50N3O+ — CID 101331553

About N-[1-[3-ethyl-2-[(E)-heptadec-10-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide

N-[1-[3-ethyl-2-[(E)-heptadec-10-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide (PubChem CID 101331553) has the molecular formula C26H50N3O+ and a molecular weight of 420.71 g/mol. Its IUPAC name is N-[1-[3-ethyl-2-[(E)-heptadec-10-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-ethyl-2-[(E)-heptadec-10-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
• PubChem CID: 101331553
• Molecular Formula: C26H50N3O+
• Molecular Weight: 420.71 g/mol
• Exact Mass: 420.39
• IUPAC Name: N-[1-[3-ethyl-2-[(E)-heptadec-10-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
• SMILES: CCCCCC/C=C/CCCCCCCCCC1NC=C[N+]1(CC)C(C)NC(C)=O
• InChI: InChI=1S/C26H49N3O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-27-22-23-29(26,6-2)24(3)28-25(4)30/h11-12,22-24,26-27H,5-10,13-21H2,1-4H3/p+1/b12-11+
• InChIKey: LMRALQWCCXQFAJ-VAWYXSNFSA-O
• XLogP: 6.74
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.71
LogP ≤ 5	6.74
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)-heptadec-10-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?

The IUPAC name of N-[1-[3-ethyl-2-[(E)-heptadec-10-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide (CID 101331553) is N-[1-[3-ethyl-2-[(E)-heptadec-10-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide.

What is the SMILES notation for N-[1-[3-ethyl-2-[(E)-heptadec-10-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?

The canonical SMILES for N-[1-[3-ethyl-2-[(E)-heptadec-10-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide is CCCCCC/C=C/CCCCCCCCCC1NC=C[N+]1(CC)C(C)NC(C)=O.

What is the InChIKey of N-[1-[3-ethyl-2-[(E)-heptadec-10-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?

The InChIKey is LMRALQWCCXQFAJ-VAWYXSNFSA-O. The full InChI is InChI=1S/C26H49N3O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-27-22-23-29(26,6-2)24(3)28-25(4)30/h11-12,22-24,26-27H,5-10,13-21H2,1-4H3/p+1/b12-11+.

What are the key properties of N-[1-[3-ethyl-2-[(E)-heptadec-10-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?

N-[1-[3-ethyl-2-[(E)-heptadec-10-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide has a molecular weight of 420.71 g/mol, XLogP of 6.74, 18 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)-heptadec-10-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide is sourced from PubChem (CID 101331553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).