About 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide (PubChem CID 162657974) has the molecular formula C36H29BrN2O4
and a molecular weight of 633.54 g/mol. Its IUPAC name is 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide.
Molecular Properties
| Compound Name | 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide |
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| PubChem CID | 162657974 |
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| Molecular Formula | C36H29BrN2O4 |
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| Molecular Weight | 633.54 g/mol |
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| Exact Mass | 632.13 |
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| IUPAC Name | 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide |
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| SMILES | COc1ccc(C(=O)C[n+]2c(C)n(CC=C(c3cc4ccccc4o3)c3cc4ccccc4o3)c3ccccc32)cc1.[Br-] |
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| InChI | InChI=1S/C36H29N2O4.BrH/c1-24-37(30-11-5-6-12-31(30)38(24)23-32(39)25-15-17-28(40-2)18-16-25)20-19-29(35-21-26-9-3-7-13-33(26)41-35)36-22-27-10-4-8-14-34(27)42-36;/h3-19,21-22H,20,23H2,1-2H3;1H/q+1;/p-1 |
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| InChIKey | YKFDHRUTGIFDBV-UHFFFAOYSA-M |
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| XLogP | 4.76 |
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| TPSA | 61.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 633.54 |
| LogP ≤ 5 | 4.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?
The IUPAC name of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide (CID 162657974) is 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide.
What is the SMILES notation for 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?
The canonical SMILES for 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide is COc1ccc(C(=O)C[n+]2c(C)n(CC=C(c3cc4ccccc4o3)c3cc4ccccc4o3)c3ccccc32)cc1.[Br-].
What is the InChIKey of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?
The InChIKey is YKFDHRUTGIFDBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H29N2O4.BrH/c1-24-37(30-11-5-6-12-31(30)38(24)23-32(39)25-15-17-28(40-2)18-16-25)20-19-29(35-21-26-9-3-7-13-33(26)41-35)36-22-27-10-4-8-14-34(27)42-36;/h3-19,21-22H,20,23H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?
2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide has a molecular weight of 633.54 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide is sourced from PubChem (CID 162657974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).