About [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate (PubChem CID 58557004) has the molecular formula C33H35N2O3S+
and a molecular weight of 539.72 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate.
Molecular Properties
| Compound Name | [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate |
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| PubChem CID | 58557004 |
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| Molecular Formula | C33H35N2O3S+ |
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| Molecular Weight | 539.72 g/mol |
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| Exact Mass | 539.24 |
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| IUPAC Name | [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate |
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| SMILES | CCc1ccccc1NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1csc2ccccc12 |
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| InChI | InChI=1S/C33H35N2O3S/c1-2-23-10-6-8-14-28(23)34-32(27-22-39-31-15-9-7-13-26(27)31)33(37)38-30-21-35(18-16-25(30)17-19-35)20-29(36)24-11-4-3-5-12-24/h3-15,22,25,30,32,34H,2,16-21H2,1H3/q+1/t25?,30-,32?,35?/m0/s1 |
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| InChIKey | CWQSOSONBBIWQR-ABWYIRKYSA-N |
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| XLogP | 6.65 |
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| TPSA | 55.40 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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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 | 539.72 |
| LogP ≤ 5 | 6.65 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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 [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate?
The IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate (CID 58557004) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate.
What is the SMILES notation for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate?
The canonical SMILES for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate is CCc1ccccc1NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1csc2ccccc12.
What is the InChIKey of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate?
The InChIKey is CWQSOSONBBIWQR-ABWYIRKYSA-N. The full InChI is InChI=1S/C33H35N2O3S/c1-2-23-10-6-8-14-28(23)34-32(27-22-39-31-15-9-7-13-26(27)31)33(37)38-30-21-35(18-16-25(30)17-19-35)20-29(36)24-11-4-3-5-12-24/h3-15,22,25,30,32,34H,2,16-21H2,1H3/q+1/t25?,30-,32?,35?/m0/s1.
What are the key properties of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate?
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate has a molecular weight of 539.72 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(2-ethylanilino)acetate is sourced from PubChem (CID 58557004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).