About (E)-1-(5-bromo-1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide
(E)-1-(5-bromo-1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide (PubChem CID 122195609) has the molecular formula C23H16Br3NO2
and a molecular weight of 578.10 g/mol. Its IUPAC name is (E)-1-(5-bromo-1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide.
Molecular Properties
| Compound Name | (E)-1-(5-bromo-1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide |
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| PubChem CID | 122195609 |
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| Molecular Formula | C23H16Br3NO2 |
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| Molecular Weight | 578.10 g/mol |
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| Exact Mass | 574.87 |
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| IUPAC Name | (E)-1-(5-bromo-1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide |
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| SMILES | O=C(/C=C/c1ccc[n+](Cc2ccccc2Br)c1)c1cc2cc(Br)ccc2o1.[Br-] |
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| InChI | InChI=1S/C23H16Br2NO2.BrH/c24-19-8-10-22-18(12-19)13-23(28-22)21(27)9-7-16-4-3-11-26(14-16)15-17-5-1-2-6-20(17)25;/h1-14H,15H2;1H/q+1;/p-1/b9-7+; |
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| InChIKey | AISJALQHCVIWGW-BXTVWIJMSA-M |
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| XLogP | 3.19 |
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| TPSA | 34.09 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 578.10 |
| LogP ≤ 5 | 3.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-1-(5-bromo-1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide?
The IUPAC name of (E)-1-(5-bromo-1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide (CID 122195609) is (E)-1-(5-bromo-1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide.
What is the SMILES notation for (E)-1-(5-bromo-1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide?
The canonical SMILES for (E)-1-(5-bromo-1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide is O=C(/C=C/c1ccc[n+](Cc2ccccc2Br)c1)c1cc2cc(Br)ccc2o1.[Br-].
What is the InChIKey of (E)-1-(5-bromo-1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide?
The InChIKey is AISJALQHCVIWGW-BXTVWIJMSA-M. The full InChI is InChI=1S/C23H16Br2NO2.BrH/c24-19-8-10-22-18(12-19)13-23(28-22)21(27)9-7-16-4-3-11-26(14-16)15-17-5-1-2-6-20(17)25;/h1-14H,15H2;1H/q+1;/p-1/b9-7+;.
What are the key properties of (E)-1-(5-bromo-1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide?
(E)-1-(5-bromo-1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide has a molecular weight of 578.10 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromo-1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide is sourced from PubChem (CID 122195609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).