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 |
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| PubChem CID | 156628270 |
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| Molecular Formula | C39H42N3O4+ |
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| Molecular Weight | 616.78 g/mol |
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| Exact Mass | 616.32 |
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| IUPAC Name | 4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-(4-methylphenyl)pentanamide |
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| SMILES | COc1ccc(C(=O)c2ccc(Oc3ccc(C(C)(CCC(=O)NCCCn4cc[n+](C)c4)c4ccc(C)cc4)cc3)cc2)cc1 |
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| 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 |
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| InChIKey | ASNNZVTUJVAIPO-UHFFFAOYSA-O |
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| XLogP | 6.95 |
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| TPSA | 73.44 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).