About bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide
bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide (PubChem CID 89106330) has the molecular formula C30H30BrF2NO4
and a molecular weight of 586.47 g/mol. Its IUPAC name is bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide.
Molecular Properties
| Compound Name | bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide |
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| PubChem CID | 89106330 |
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| Molecular Formula | C30H30BrF2NO4 |
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| Molecular Weight | 586.47 g/mol |
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| Exact Mass | 585.13 |
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| IUPAC Name | bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide |
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| SMILES | COc1ccc(C(=O)C[N+]23CCC(CC2)C(C(=O)OC(c2cccc(F)c2)c2cccc(F)c2)C3)cc1.[Br-] |
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| InChI | InChI=1S/C30H30F2NO4.BrH/c1-36-26-10-8-21(9-11-26)28(34)19-33-14-12-20(13-15-33)27(18-33)30(35)37-29(22-4-2-6-24(31)16-22)23-5-3-7-25(32)17-23;/h2-11,16-17,20,27,29H,12-15,18-19H2,1H3;1H/q+1;/p-1 |
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| InChIKey | SLCNFBVJBWSSFM-UHFFFAOYSA-M |
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| XLogP | 2.35 |
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| TPSA | 52.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 586.47 |
| LogP ≤ 5 | 2.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide?
The IUPAC name of bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide (CID 89106330) is bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide.
What is the SMILES notation for bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide?
The canonical SMILES for bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide is COc1ccc(C(=O)C[N+]23CCC(CC2)C(C(=O)OC(c2cccc(F)c2)c2cccc(F)c2)C3)cc1.[Br-].
What is the InChIKey of bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide?
The InChIKey is SLCNFBVJBWSSFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H30F2NO4.BrH/c1-36-26-10-8-21(9-11-26)28(34)19-33-14-12-20(13-15-33)27(18-33)30(35)37-29(22-4-2-6-24(31)16-22)23-5-3-7-25(32)17-23;/h2-11,16-17,20,27,29H,12-15,18-19H2,1H3;1H/q+1;/p-1.
What are the key properties of bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide?
bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide has a molecular weight of 586.47 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide is sourced from PubChem (CID 89106330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).