About [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide
[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide (PubChem CID 10119938) has the molecular formula C26H31BrN2O2S2
and a molecular weight of 547.58 g/mol. Its IUPAC name is [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide.
Molecular Properties
| Compound Name | [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide |
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| PubChem CID | 10119938 |
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| Molecular Formula | C26H31BrN2O2S2 |
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| Molecular Weight | 547.58 g/mol |
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| Exact Mass | 546.10 |
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| IUPAC Name | [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide |
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| SMILES | O=C(O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)N(Cc1cccs1)c1ccccc1.[Br-] |
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| InChI | InChI=1S/C26H31N2O2S2.BrH/c29-26(27(19-24-11-6-18-32-24)22-7-2-1-3-8-22)30-25-20-28(15-12-21(25)13-16-28)14-4-9-23-10-5-17-31-23;/h1-3,5-8,10-11,17-18,21,25H,4,9,12-16,19-20H2;1H/q+1;/p-1/t21?,25-,28?;/m0./s1 |
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| InChIKey | NBAFBTBCPVIPLO-OCJYMVTRSA-M |
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| XLogP | 3.20 |
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| TPSA | 29.54 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 | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 547.58 |
| LogP ≤ 5 | 3.20 |
| 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 [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide?
The IUPAC name of [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide (CID 10119938) is [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide.
What is the SMILES notation for [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide?
The canonical SMILES for [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide is O=C(O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)N(Cc1cccs1)c1ccccc1.[Br-].
What is the InChIKey of [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide?
The InChIKey is NBAFBTBCPVIPLO-OCJYMVTRSA-M. The full InChI is InChI=1S/C26H31N2O2S2.BrH/c29-26(27(19-24-11-6-18-32-24)22-7-2-1-3-8-22)30-25-20-28(15-12-21(25)13-16-28)14-4-9-23-10-5-17-31-23;/h1-3,5-8,10-11,17-18,21,25H,4,9,12-16,19-20H2;1H/q+1;/p-1/t21?,25-,28?;/m0./s1.
What are the key properties of [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide?
[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide has a molecular weight of 547.58 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 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-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide is sourced from PubChem (CID 10119938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).