About [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide (PubChem CID 159095905) has the molecular formula C28H32Br2N2O2S
and a molecular weight of 620.45 g/mol. Its IUPAC name is [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide.
Molecular Properties
| Compound Name | [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide |
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| PubChem CID | 159095905 |
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| Molecular Formula | C28H32Br2N2O2S |
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| Molecular Weight | 620.45 g/mol |
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| Exact Mass | 618.06 |
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| IUPAC Name | [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide |
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| SMILES | O=C(O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)N(Cc1ccc(Br)s1)c1ccccc1.[Br-] |
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| InChI | InChI=1S/C28H32BrN2O2S.BrH/c29-27-14-13-25(34-27)20-30(24-11-5-2-6-12-24)28(32)33-26-21-31(18-15-23(26)16-19-31)17-7-10-22-8-3-1-4-9-22;/h1-6,8-9,11-14,23,26H,7,10,15-21H2;1H/q+1;/p-1/t23?,26-,31?;/m0./s1 |
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| InChIKey | KCQXBSWVFOZHCH-AOOWOONRSA-M |
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| XLogP | 3.90 |
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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 | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 620.45 |
| LogP ≤ 5 | 3.90 |
| 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-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide?
The IUPAC name of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide (CID 159095905) is [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide.
What is the SMILES notation for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide?
The canonical SMILES for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide is O=C(O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)N(Cc1ccc(Br)s1)c1ccccc1.[Br-].
What is the InChIKey of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide?
The InChIKey is KCQXBSWVFOZHCH-AOOWOONRSA-M. The full InChI is InChI=1S/C28H32BrN2O2S.BrH/c29-27-14-13-25(34-27)20-30(24-11-5-2-6-12-24)28(32)33-26-21-31(18-15-23(26)16-19-31)17-7-10-22-8-3-1-4-9-22;/h1-6,8-9,11-14,23,26H,7,10,15-21H2;1H/q+1;/p-1/t23?,26-,31?;/m0./s1.
What are the key properties of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide?
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide has a molecular weight of 620.45 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide is sourced from PubChem (CID 159095905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).