About [1-[2-(2-fluorophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
[1-[2-(2-fluorophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 69278094) has the molecular formula C29H30F3N2O3+
and a molecular weight of 511.56 g/mol. Its IUPAC name is [1-[2-(2-fluorophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate.
Molecular Properties
| Compound Name | [1-[2-(2-fluorophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate |
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| PubChem CID | 69278094 |
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| Molecular Formula | C29H30F3N2O3+ |
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| Molecular Weight | 511.56 g/mol |
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| Exact Mass | 511.22 |
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| IUPAC Name | [1-[2-(2-fluorophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate |
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| SMILES | O=C(OC1C[N+]2(CCOc3ccccc3F)CCC1CC2)N(Cc1ccc(F)cc1)c1ccccc1F |
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| InChI | InChI=1S/C29H30F3N2O3/c30-23-11-9-21(10-12-23)19-33(26-7-3-1-5-24(26)31)29(35)37-28-20-34(15-13-22(28)14-16-34)17-18-36-27-8-4-2-6-25(27)32/h1-12,22,28H,13-20H2/q+1 |
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| InChIKey | MYNQDBGKCALNSA-UHFFFAOYSA-N |
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| XLogP | 5.94 |
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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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.56 |
| LogP ≤ 5 | 5.94 |
| 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 [1-[2-(2-fluorophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?
The IUPAC name of [1-[2-(2-fluorophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate (CID 69278094) is [1-[2-(2-fluorophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [1-[2-(2-fluorophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for [1-[2-(2-fluorophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate is O=C(OC1C[N+]2(CCOc3ccccc3F)CCC1CC2)N(Cc1ccc(F)cc1)c1ccccc1F.
What is the InChIKey of [1-[2-(2-fluorophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?
The InChIKey is MYNQDBGKCALNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N2O3/c30-23-11-9-21(10-12-23)19-33(26-7-3-1-5-24(26)31)29(35)37-28-20-34(15-13-22(28)14-16-34)17-18-36-27-8-4-2-6-25(27)32/h1-12,22,28H,13-20H2/q+1.
What are the key properties of [1-[2-(2-fluorophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?
[1-[2-(2-fluorophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 511.56 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-fluorophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 69278094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).