About bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate;methane
bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate;methane (PubChem CID 160555991) has the molecular formula C32H32F2NO3S+
and a molecular weight of 548.68 g/mol. Its IUPAC name is bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate;methane.
Molecular Properties
| Compound Name | bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate;methane |
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| PubChem CID | 160555991 |
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| Molecular Formula | C32H32F2NO3S+ |
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| Molecular Weight | 548.68 g/mol |
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| Exact Mass | 548.21 |
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| IUPAC Name | bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate;methane |
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| SMILES | C.O=C(C[N+]12CCC(CC1)C(C(=O)OC(c1cccc(F)c1)c1cccc(F)c1)C2)c1ccc2sccc2c1 |
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| InChI | InChI=1S/C31H28F2NO3S.CH4/c32-25-5-1-3-23(16-25)30(24-4-2-6-26(33)17-24)37-31(36)27-18-34(12-9-20(27)10-13-34)19-28(35)21-7-8-29-22(15-21)11-14-38-29;/h1-8,11,14-17,20,27,30H,9-10,12-13,18-19H2;1H4/q+1; |
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| InChIKey | QYROIDPEMPQYHV-UHFFFAOYSA-N |
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| XLogP | 7.19 |
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| TPSA | 43.37 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.68 |
| LogP ≤ 5 | 7.19 |
| 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-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate;methane?
The IUPAC name of bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate;methane (CID 160555991) is bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate;methane.
What is the SMILES notation for bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate;methane?
The canonical SMILES for bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate;methane is C.O=C(C[N+]12CCC(CC1)C(C(=O)OC(c1cccc(F)c1)c1cccc(F)c1)C2)c1ccc2sccc2c1.
What is the InChIKey of bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate;methane?
The InChIKey is QYROIDPEMPQYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2NO3S.CH4/c32-25-5-1-3-23(16-25)30(24-4-2-6-26(33)17-24)37-31(36)27-18-34(12-9-20(27)10-13-34)19-28(35)21-7-8-29-22(15-21)11-14-38-29;/h1-8,11,14-17,20,27,30H,9-10,12-13,18-19H2;1H4/q+1;.
What are the key properties of bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate;methane?
bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate;methane has a molecular weight of 548.68 g/mol, XLogP of 7.19, 7 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-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate;methane is sourced from PubChem (CID 160555991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).