About [(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(furan-2-yl)ethyl]-N-thiophen-2-ylcarbamate
[(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(furan-2-yl)ethyl]-N-thiophen-2-ylcarbamate (PubChem CID 91226977) has the molecular formula C23H33N2O5S+
and a molecular weight of 449.59 g/mol. Its IUPAC name is [(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(furan-2-yl)ethyl]-N-thiophen-2-ylcarbamate.
Molecular Properties
| Compound Name | [(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(furan-2-yl)ethyl]-N-thiophen-2-ylcarbamate |
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| PubChem CID | 91226977 |
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| Molecular Formula | C23H33N2O5S+ |
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| Molecular Weight | 449.59 g/mol |
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| Exact Mass | 449.21 |
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| IUPAC Name | [(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(furan-2-yl)ethyl]-N-thiophen-2-ylcarbamate |
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| SMILES | COCCOCC[N+]12CCC(CC1)[C@@H](OC(=O)N(CCc1ccco1)c1cccs1)C2 |
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| InChI | InChI=1S/C23H33N2O5S/c1-27-15-16-28-14-12-25-10-7-19(8-11-25)21(18-25)30-23(26)24(22-5-3-17-31-22)9-6-20-4-2-13-29-20/h2-5,13,17,19,21H,6-12,14-16,18H2,1H3/q+1/t19?,21-,25?/m0/s1 |
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| InChIKey | YUBFGTXJOMVPLU-XWGIXXMPSA-N |
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| XLogP | 3.80 |
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| TPSA | 61.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 31 |
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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 | 449.59 |
| LogP ≤ 5 | 3.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(furan-2-yl)ethyl]-N-thiophen-2-ylcarbamate?
The IUPAC name of [(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(furan-2-yl)ethyl]-N-thiophen-2-ylcarbamate (CID 91226977) is [(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(furan-2-yl)ethyl]-N-thiophen-2-ylcarbamate.
What is the SMILES notation for [(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(furan-2-yl)ethyl]-N-thiophen-2-ylcarbamate?
The canonical SMILES for [(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(furan-2-yl)ethyl]-N-thiophen-2-ylcarbamate is COCCOCC[N+]12CCC(CC1)[C@@H](OC(=O)N(CCc1ccco1)c1cccs1)C2.
What is the InChIKey of [(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(furan-2-yl)ethyl]-N-thiophen-2-ylcarbamate?
The InChIKey is YUBFGTXJOMVPLU-XWGIXXMPSA-N. The full InChI is InChI=1S/C23H33N2O5S/c1-27-15-16-28-14-12-25-10-7-19(8-11-25)21(18-25)30-23(26)24(22-5-3-17-31-22)9-6-20-4-2-13-29-20/h2-5,13,17,19,21H,6-12,14-16,18H2,1H3/q+1/t19?,21-,25?/m0/s1.
What are the key properties of [(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(furan-2-yl)ethyl]-N-thiophen-2-ylcarbamate?
[(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(furan-2-yl)ethyl]-N-thiophen-2-ylcarbamate has a molecular weight of 449.59 g/mol, XLogP of 3.80, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(furan-2-yl)ethyl]-N-thiophen-2-ylcarbamate is sourced from PubChem (CID 91226977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).