N-[1-(2-henicosyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]docosanamide

C49H98N3O+ — CID 129206547

About N-[1-(2-henicosyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]docosanamide

N-[1-(2-henicosyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]docosanamide (PubChem CID 129206547) has the molecular formula C49H98N3O+ and a molecular weight of 745.34 g/mol. Its IUPAC name is N-[1-(2-henicosyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]docosanamide.

Molecular Properties

• Compound Name: N-[1-(2-henicosyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]docosanamide
• PubChem CID: 129206547
• Molecular Formula: C49H98N3O+
• Molecular Weight: 745.34 g/mol
• Exact Mass: 744.77
• IUPAC Name: N-[1-(2-henicosyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]docosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)NC(C)[N+]1(C)CCN=C1CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H97N3O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48-50-45-46-52(48,4)47(3)51-49(53)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h47H,5-46H2,1-4H3/p+1
• InChIKey: MQYHIKMKIAMNFH-UHFFFAOYSA-O
• XLogP: 15.95
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 42
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.34
LogP ≤ 5	15.95
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-henicosyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]docosanamide?

The IUPAC name of N-[1-(2-henicosyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]docosanamide (CID 129206547) is N-[1-(2-henicosyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]docosanamide.

What is the SMILES notation for N-[1-(2-henicosyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]docosanamide?

The canonical SMILES for N-[1-(2-henicosyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]docosanamide is CCCCCCCCCCCCCCCCCCCCCC(=O)NC(C)[N+]1(C)CCN=C1CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[1-(2-henicosyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]docosanamide?

The InChIKey is MQYHIKMKIAMNFH-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H97N3O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48-50-45-46-52(48,4)47(3)51-49(53)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h47H,5-46H2,1-4H3/p+1.

What are the key properties of N-[1-(2-henicosyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]docosanamide?

N-[1-(2-henicosyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]docosanamide has a molecular weight of 745.34 g/mol, XLogP of 15.95, 42 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-henicosyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]docosanamide is sourced from PubChem (CID 129206547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).