About [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide (PubChem CID 10208971) has the molecular formula C29H33BrN2O3
and a molecular weight of 537.50 g/mol. Its IUPAC name is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide.
Molecular Properties
| Compound Name | [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide |
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| PubChem CID | 10208971 |
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| Molecular Formula | C29H33BrN2O3 |
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| Molecular Weight | 537.50 g/mol |
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| Exact Mass | 536.17 |
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| IUPAC Name | [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide |
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| SMILES | O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1ccccc1)c1ccccc1.[Br-] |
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| InChI | InChI=1S/C29H33N2O3.BrH/c32-29(30(26-12-6-2-7-13-26)22-24-10-4-1-5-11-24)34-28-23-31(18-16-25(28)17-19-31)20-21-33-27-14-8-3-9-15-27;/h1-15,25,28H,16-23H2;1H/q+1;/p-1/t25?,28-,31?;/m0./s1 |
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| InChIKey | GDLWJBJOVTYAJR-GSEXTUOBSA-M |
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| XLogP | 2.52 |
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| TPSA | 38.77 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 | 537.50 |
| LogP ≤ 5 | 2.52 |
| 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-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide?
The IUPAC name of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide (CID 10208971) is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide.
What is the SMILES notation for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide?
The canonical SMILES for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide is O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide?
The InChIKey is GDLWJBJOVTYAJR-GSEXTUOBSA-M. The full InChI is InChI=1S/C29H33N2O3.BrH/c32-29(30(26-12-6-2-7-13-26)22-24-10-4-1-5-11-24)34-28-23-31(18-16-25(28)17-19-31)20-21-33-27-14-8-3-9-15-27;/h1-15,25,28H,16-23H2;1H/q+1;/p-1/t25?,28-,31?;/m0./s1.
What are the key properties of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide?
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide has a molecular weight of 537.50 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide is sourced from PubChem (CID 10208971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).