N-[1-[3-ethyl-2-[(E)-pentadec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide

C24H46N3O+ — CID 101331367

About N-[1-[3-ethyl-2-[(E)-pentadec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide

N-[1-[3-ethyl-2-[(E)-pentadec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide (PubChem CID 101331367) has the molecular formula C24H46N3O+ and a molecular weight of 392.65 g/mol. Its IUPAC name is N-[1-[3-ethyl-2-[(E)-pentadec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-ethyl-2-[(E)-pentadec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
• PubChem CID: 101331367
• Molecular Formula: C24H46N3O+
• Molecular Weight: 392.65 g/mol
• Exact Mass: 392.36
• IUPAC Name: N-[1-[3-ethyl-2-[(E)-pentadec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
• SMILES: CCCCCCCC/C=C/CCCCCC1NC=C[N+]1(CC)C(C)NC(C)=O
• InChI: InChI=1S/C24H45N3O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-25-20-21-27(24,6-2)22(3)26-23(4)28/h13-14,20-22,24-25H,5-12,15-19H2,1-4H3/p+1/b14-13+
• InChIKey: DQSGUMWNSCTWKN-BUHFOSPRSA-O
• XLogP: 5.96
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.65
LogP ≤ 5	5.96
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)-pentadec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?

The IUPAC name of N-[1-[3-ethyl-2-[(E)-pentadec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide (CID 101331367) is N-[1-[3-ethyl-2-[(E)-pentadec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide.

What is the SMILES notation for N-[1-[3-ethyl-2-[(E)-pentadec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?

The canonical SMILES for N-[1-[3-ethyl-2-[(E)-pentadec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide is CCCCCCCC/C=C/CCCCCC1NC=C[N+]1(CC)C(C)NC(C)=O.

What is the InChIKey of N-[1-[3-ethyl-2-[(E)-pentadec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?

The InChIKey is DQSGUMWNSCTWKN-BUHFOSPRSA-O. The full InChI is InChI=1S/C24H45N3O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-25-20-21-27(24,6-2)22(3)26-23(4)28/h13-14,20-22,24-25H,5-12,15-19H2,1-4H3/p+1/b14-13+.

What are the key properties of N-[1-[3-ethyl-2-[(E)-pentadec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?

N-[1-[3-ethyl-2-[(E)-pentadec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide has a molecular weight of 392.65 g/mol, XLogP of 5.96, 16 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)-pentadec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide is sourced from PubChem (CID 101331367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).