About [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide
[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide (PubChem CID 10229166) has the molecular formula C25H35BrN2O2S
and a molecular weight of 507.54 g/mol. Its IUPAC name is [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide.
Molecular Properties
| Compound Name | [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide |
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| PubChem CID | 10229166 |
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| Molecular Formula | C25H35BrN2O2S |
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| Molecular Weight | 507.54 g/mol |
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| Exact Mass | 506.16 |
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| IUPAC Name | [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide |
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| SMILES | CCCCN(C(=O)O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)c1ccccc1.[Br-] |
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| InChI | InChI=1S/C25H35N2O2S.BrH/c1-2-3-15-26(22-9-5-4-6-10-22)25(28)29-24-20-27(17-13-21(24)14-18-27)16-7-11-23-12-8-19-30-23;/h4-6,8-10,12,19,21,24H,2-3,7,11,13-18,20H2,1H3;1H/q+1;/p-1/t21?,24-,27?;/m0./s1 |
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| InChIKey | FHESLQGDLROIOJ-SSVLGJNASA-M |
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| XLogP | 2.74 |
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| TPSA | 29.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.54 |
| LogP ≤ 5 | 2.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide?
The IUPAC name of [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide (CID 10229166) is [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide.
What is the SMILES notation for [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide?
The canonical SMILES for [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide is CCCCN(C(=O)O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)c1ccccc1.[Br-].
What is the InChIKey of [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide?
The InChIKey is FHESLQGDLROIOJ-SSVLGJNASA-M. The full InChI is InChI=1S/C25H35N2O2S.BrH/c1-2-3-15-26(22-9-5-4-6-10-22)25(28)29-24-20-27(17-13-21(24)14-18-27)16-7-11-23-12-8-19-30-23;/h4-6,8-10,12,19,21,24H,2-3,7,11,13-18,20H2,1H3;1H/q+1;/p-1/t21?,24-,27?;/m0./s1.
What are the key properties of [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide?
[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide has a molecular weight of 507.54 g/mol, XLogP of 2.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide is sourced from PubChem (CID 10229166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).