About N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide
N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide (PubChem CID 158146249) has the molecular formula C31H39N5O2+2
and a molecular weight of 513.69 g/mol. Its IUPAC name is N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide.
Molecular Properties
| Compound Name | N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide |
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| PubChem CID | 158146249 |
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| Molecular Formula | C31H39N5O2+2 |
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| Molecular Weight | 513.69 g/mol |
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| Exact Mass | 513.31 |
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| IUPAC Name | N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide |
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| SMILES | CCc1ccc(C[n+]2ccn(CCCNC(=O)c3ccc(C(=O)CCCCn4cc[n+](C)c4)cc3)c2)cc1 |
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| InChI | InChI=1S/C31H38N5O2/c1-3-26-8-10-27(11-9-26)23-36-22-21-35(25-36)18-6-16-32-31(38)29-14-12-28(13-15-29)30(37)7-4-5-17-34-20-19-33(2)24-34/h8-15,19-22,24-25H,3-7,16-18,23H2,1-2H3/q+1/p+1 |
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| InChIKey | NIYANWDADAUUQF-UHFFFAOYSA-O |
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| XLogP | 3.89 |
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| TPSA | 63.79 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.69 |
| LogP ≤ 5 | 3.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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 N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide?
The IUPAC name of N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide (CID 158146249) is N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide.
What is the SMILES notation for N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide?
The canonical SMILES for N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide is CCc1ccc(C[n+]2ccn(CCCNC(=O)c3ccc(C(=O)CCCCn4cc[n+](C)c4)cc3)c2)cc1.
What is the InChIKey of N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide?
The InChIKey is NIYANWDADAUUQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H38N5O2/c1-3-26-8-10-27(11-9-26)23-36-22-21-35(25-36)18-6-16-32-31(38)29-14-12-28(13-15-29)30(37)7-4-5-17-34-20-19-33(2)24-34/h8-15,19-22,24-25H,3-7,16-18,23H2,1-2H3/q+1/p+1.
What are the key properties of N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide?
N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide has a molecular weight of 513.69 g/mol, XLogP of 3.89, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide is sourced from PubChem (CID 158146249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).