About 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone bromide
2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone bromide (PubChem CID 162644788) has the molecular formula C35H26Br2N2O3
and a molecular weight of 682.41 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-bromophenyl)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-bromophenyl)ethanone bromide |
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| PubChem CID | 162644788 |
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| Molecular Formula | C35H26Br2N2O3 |
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| Molecular Weight | 682.41 g/mol |
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| Exact Mass | 680.03 |
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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-bromophenyl)ethanone bromide |
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| SMILES | Cc1n(CC=C(c2cc3ccccc3o2)c2cc3ccccc3o2)c2ccccc2[n+]1CC(=O)c1ccc(Br)cc1.[Br-] |
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| InChI | InChI=1S/C35H26BrN2O3.BrH/c1-23-37(29-10-4-5-11-30(29)38(23)22-31(39)24-14-16-27(36)17-15-24)19-18-28(34-20-25-8-2-6-12-32(25)40-34)35-21-26-9-3-7-13-33(26)41-35;/h2-18,20-21H,19,22H2,1H3;1H/q+1;/p-1 |
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| InChIKey | FCBMHAQFOIMQFY-UHFFFAOYSA-M |
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| XLogP | 5.51 |
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| TPSA | 52.16 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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 682.41 |
| LogP ≤ 5 | 5.51 |
| 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 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-bromophenyl)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-bromophenyl)ethanone bromide (CID 162644788) is 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-bromophenyl)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-bromophenyl)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-bromophenyl)ethanone bromide is Cc1n(CC=C(c2cc3ccccc3o2)c2cc3ccccc3o2)c2ccccc2[n+]1CC(=O)c1ccc(Br)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-bromophenyl)ethanone bromide?
The InChIKey is FCBMHAQFOIMQFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H26BrN2O3.BrH/c1-23-37(29-10-4-5-11-30(29)38(23)22-31(39)24-14-16-27(36)17-15-24)19-18-28(34-20-25-8-2-6-12-32(25)40-34)35-21-26-9-3-7-13-33(26)41-35;/h2-18,20-21H,19,22H2,1H3;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-bromophenyl)ethanone bromide?
2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone bromide has a molecular weight of 682.41 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 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-bromophenyl)ethanone bromide is sourced from PubChem (CID 162644788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).