4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-(4-methylphenyl)pentanamide

C39H42N3O4+ — CID 156628270

About 4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-(4-methylphenyl)pentanamide

4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-(4-methylphenyl)pentanamide (PubChem CID 156628270) has the molecular formula C39H42N3O4+ and a molecular weight of 616.78 g/mol. Its IUPAC name is 4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-(4-methylphenyl)pentanamide.

Molecular Properties

• Compound Name: 4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-(4-methylphenyl)pentanamide
• PubChem CID: 156628270
• Molecular Formula: C39H42N3O4+
• Molecular Weight: 616.78 g/mol
• Exact Mass: 616.32
• IUPAC Name: 4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-(4-methylphenyl)pentanamide
• SMILES: COc1ccc(C(=O)c2ccc(Oc3ccc(C(C)(CCC(=O)NCCCn4cc[n+](C)c4)c4ccc(C)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C39H41N3O4/c1-29-6-12-32(13-7-29)39(2,23-22-37(43)40-24-5-25-42-27-26-41(3)28-42)33-14-20-36(21-15-33)46-35-18-10-31(11-19-35)38(44)30-8-16-34(45-4)17-9-30/h6-21,26-28H,5,22-25H2,1-4H3/p+1
• InChIKey: ASNNZVTUJVAIPO-UHFFFAOYSA-O
• XLogP: 6.95
• TPSA: 73.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.78
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-(4-methylphenyl)pentanamide?

The IUPAC name of 4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-(4-methylphenyl)pentanamide (CID 156628270) is 4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-(4-methylphenyl)pentanamide.

What is the SMILES notation for 4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-(4-methylphenyl)pentanamide?

The canonical SMILES for 4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-(4-methylphenyl)pentanamide is COc1ccc(C(=O)c2ccc(Oc3ccc(C(C)(CCC(=O)NCCCn4cc[n+](C)c4)c4ccc(C)cc4)cc3)cc2)cc1.

What is the InChIKey of 4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-(4-methylphenyl)pentanamide?

The InChIKey is ASNNZVTUJVAIPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H41N3O4/c1-29-6-12-32(13-7-29)39(2,23-22-37(43)40-24-5-25-42-27-26-41(3)28-42)33-14-20-36(21-15-33)46-35-18-10-31(11-19-35)38(44)30-8-16-34(45-4)17-9-30/h6-21,26-28H,5,22-25H2,1-4H3/p+1.

What are the key properties of 4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-(4-methylphenyl)pentanamide?

4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-(4-methylphenyl)pentanamide has a molecular weight of 616.78 g/mol, XLogP of 6.95, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-(4-methylphenyl)pentanamide is sourced from PubChem (CID 156628270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).