About [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide (PubChem CID 54586742) has the molecular formula C20H25BrN2O2S
and a molecular weight of 437.40 g/mol. Its IUPAC name is [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide.
Molecular Properties
| Compound Name | [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide |
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| PubChem CID | 54586742 |
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| Molecular Formula | C20H25BrN2O2S |
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| Molecular Weight | 437.40 g/mol |
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| Exact Mass | 436.08 |
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| IUPAC Name | [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide |
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| SMILES | C[N+]12CCC(CC1)[C@@H](OC(=O)N(Cc1cccs1)c1ccccc1)C2.[Br-] |
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| InChI | InChI=1S/C20H25N2O2S.BrH/c1-22-11-9-16(10-12-22)19(15-22)24-20(23)21(14-18-8-5-13-25-18)17-6-3-2-4-7-17;/h2-8,13,16,19H,9-12,14-15H2,1H3;1H/q+1;/p-1/t16?,19-,22?;/m0./s1 |
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| InChIKey | IFLRXULRZIQGMB-YEXUYRPESA-M |
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| XLogP | 1.13 |
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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 | 4 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 437.40 |
| LogP ≤ 5 | 1.13 |
| 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-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide?
The IUPAC name of [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide (CID 54586742) is [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide.
What is the SMILES notation for [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide?
The canonical SMILES for [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide is C[N+]12CCC(CC1)[C@@H](OC(=O)N(Cc1cccs1)c1ccccc1)C2.[Br-].
What is the InChIKey of [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide?
The InChIKey is IFLRXULRZIQGMB-YEXUYRPESA-M. The full InChI is InChI=1S/C20H25N2O2S.BrH/c1-22-11-9-16(10-12-22)19(15-22)24-20(23)21(14-18-8-5-13-25-18)17-6-3-2-4-7-17;/h2-8,13,16,19H,9-12,14-15H2,1H3;1H/q+1;/p-1/t16?,19-,22?;/m0./s1.
What are the key properties of [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide?
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide has a molecular weight of 437.40 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide is sourced from PubChem (CID 54586742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).