About 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide (PubChem CID 162655764) has the molecular formula C39H29BrN2O3
and a molecular weight of 653.58 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-naphthalen-2-ylethanone bromide.
Molecular Properties
| Compound Name | 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide |
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| PubChem CID | 162655764 |
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| Molecular Formula | C39H29BrN2O3 |
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| Molecular Weight | 653.58 g/mol |
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| Exact Mass | 652.14 |
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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-naphthalen-2-ylethanone bromide |
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| SMILES | Cc1n(CC=C(c2cc3ccccc3o2)c2cc3ccccc3o2)c2ccccc2[n+]1CC(=O)c1ccc2ccccc2c1.[Br-] |
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| InChI | InChI=1S/C39H29N2O3.BrH/c1-26-40(33-14-6-7-15-34(33)41(26)25-35(42)29-19-18-27-10-2-3-11-28(27)22-29)21-20-32(38-23-30-12-4-8-16-36(30)43-38)39-24-31-13-5-9-17-37(31)44-39;/h2-20,22-24H,21,25H2,1H3;1H/q+1;/p-1 |
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| InChIKey | QMOZJFGJFKZDOX-UHFFFAOYSA-M |
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| XLogP | 5.90 |
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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 | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 653.58 |
| LogP ≤ 5 | 5.90 |
| 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-naphthalen-2-ylethanone bromide?
The IUPAC name of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide (CID 162655764) is 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone 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-naphthalen-2-ylethanone bromide?
The canonical SMILES for 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide is Cc1n(CC=C(c2cc3ccccc3o2)c2cc3ccccc3o2)c2ccccc2[n+]1CC(=O)c1ccc2ccccc2c1.[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-naphthalen-2-ylethanone bromide?
The InChIKey is QMOZJFGJFKZDOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H29N2O3.BrH/c1-26-40(33-14-6-7-15-34(33)41(26)25-35(42)29-19-18-27-10-2-3-11-28(27)22-29)21-20-32(38-23-30-12-4-8-16-36(30)43-38)39-24-31-13-5-9-17-37(31)44-39;/h2-20,22-24H,21,25H2,1H3;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-naphthalen-2-ylethanone bromide?
2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide has a molecular weight of 653.58 g/mol, XLogP of 5.90, 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-naphthalen-2-ylethanone bromide is sourced from PubChem (CID 162655764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).