About 1-(4-methoxyphenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
1-(4-methoxyphenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide (PubChem CID 71726548) has the molecular formula C31H25BrN2O3
and a molecular weight of 553.46 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide.
Molecular Properties
| Compound Name | 1-(4-methoxyphenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide |
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| PubChem CID | 71726548 |
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| Molecular Formula | C31H25BrN2O3 |
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| Molecular Weight | 553.46 g/mol |
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| Exact Mass | 552.10 |
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| IUPAC Name | 1-(4-methoxyphenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide |
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| SMILES | COc1ccc(C(=O)Cn2c[n+](Cc3c(-c4ccccc4)oc4ccccc34)c3ccccc32)cc1.[Br-] |
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| InChI | InChI=1S/C31H25N2O3.BrH/c1-35-24-17-15-22(16-18-24)29(34)20-33-21-32(27-12-6-7-13-28(27)33)19-26-25-11-5-8-14-30(25)36-31(26)23-9-3-2-4-10-23;/h2-18,21H,19-20H2,1H3;1H/q+1;/p-1 |
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| InChIKey | YWISMEYSWRFNTG-UHFFFAOYSA-M |
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| XLogP | 3.29 |
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| TPSA | 48.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 553.46 |
| LogP ≤ 5 | 3.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(4-methoxyphenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide?
The IUPAC name of 1-(4-methoxyphenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide (CID 71726548) is 1-(4-methoxyphenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide is COc1ccc(C(=O)Cn2c[n+](Cc3c(-c4ccccc4)oc4ccccc34)c3ccccc32)cc1.[Br-].
What is the InChIKey of 1-(4-methoxyphenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide?
The InChIKey is YWISMEYSWRFNTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H25N2O3.BrH/c1-35-24-17-15-22(16-18-24)29(34)20-33-21-32(27-12-6-7-13-28(27)33)19-26-25-11-5-8-14-30(25)36-31(26)23-9-3-2-4-10-23;/h2-18,21H,19-20H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methoxyphenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide?
1-(4-methoxyphenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide has a molecular weight of 553.46 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide is sourced from PubChem (CID 71726548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).