About [1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
[1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 69278080) has the molecular formula C29H32F2N3O2S+
and a molecular weight of 524.66 g/mol. Its IUPAC name is [1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate.
Molecular Properties
| Compound Name | [1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate |
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| PubChem CID | 69278080 |
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| Molecular Formula | C29H32F2N3O2S+ |
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| Molecular Weight | 524.66 g/mol |
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| Exact Mass | 524.22 |
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| IUPAC Name | [1-(3-pyridin-4-ylsulfanylpropyl)-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(CCCSc3ccncc3)CCC1CC2)N(Cc1ccc(F)cc1)c1ccccc1F |
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| InChI | InChI=1S/C29H32F2N3O2S/c30-24-8-6-22(7-9-24)20-33(27-5-2-1-4-26(27)31)29(35)36-28-21-34(17-12-23(28)13-18-34)16-3-19-37-25-10-14-32-15-11-25/h1-2,4-11,14-15,23,28H,3,12-13,16-21H2/q+1 |
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| InChIKey | MBLSNJWVCGGESJ-UHFFFAOYSA-N |
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| XLogP | 6.29 |
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| TPSA | 42.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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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 | 524.66 |
| LogP ≤ 5 | 6.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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 [1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?
The IUPAC name of [1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate (CID 69278080) is [1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for [1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate is O=C(OC1C[N+]2(CCCSc3ccncc3)CCC1CC2)N(Cc1ccc(F)cc1)c1ccccc1F.
What is the InChIKey of [1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?
The InChIKey is MBLSNJWVCGGESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N3O2S/c30-24-8-6-22(7-9-24)20-33(27-5-2-1-4-26(27)31)29(35)36-28-21-34(17-12-23(28)13-18-34)16-3-19-37-25-10-14-32-15-11-25/h1-2,4-11,14-15,23,28H,3,12-13,16-21H2/q+1.
What are the key properties of [1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?
[1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 524.66 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 69278080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).