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

C24H46N3O+ — CID 101331359

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

N-[2-[3-ethyl-2-[(E)-pentadec-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide (PubChem CID 101331359) has the molecular formula C24H46N3O+ and a molecular weight of 392.65 g/mol. Its IUPAC name is N-[2-[3-ethyl-2-[(E)-pentadec-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[3-ethyl-2-[(E)-pentadec-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
• PubChem CID: 101331359
• Molecular Formula: C24H46N3O+
• Molecular Weight: 392.65 g/mol
• Exact Mass: 392.36
• IUPAC Name: N-[2-[3-ethyl-2-[(E)-pentadec-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
• SMILES: CC/C=C/CCCCCCCCCCCC1N=CC[N+]1(CC)CCNC(C)=O
• InChI: InChI=1S/C24H45N3O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-24-26-20-22-27(24,5-2)21-19-25-23(3)28/h6-7,20,24H,4-5,8-19,21-22H2,1-3H3/p+1/b7-6+
• InChIKey: PLYCYIQGSHPIOO-VOTSOKGWSA-O
• XLogP: 5.63
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.65
LogP ≤ 5	5.63
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-[2-[3-ethyl-2-[(E)-pentadec-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?

The IUPAC name of N-[2-[3-ethyl-2-[(E)-pentadec-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide (CID 101331359) is N-[2-[3-ethyl-2-[(E)-pentadec-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide.

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

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

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

The InChIKey is PLYCYIQGSHPIOO-VOTSOKGWSA-O. The full InChI is InChI=1S/C24H45N3O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-24-26-20-22-27(24,5-2)21-19-25-23(3)28/h6-7,20,24H,4-5,8-19,21-22H2,1-3H3/p+1/b7-6+.

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

N-[2-[3-ethyl-2-[(E)-pentadec-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide has a molecular weight of 392.65 g/mol, XLogP of 5.63, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-ethyl-2-[(E)-pentadec-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide is sourced from PubChem (CID 101331359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).