About [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide
[1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide (PubChem CID 67539876) has the molecular formula C24H31BrN4O4S
and a molecular weight of 551.51 g/mol. Its IUPAC name is [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide.
Molecular Properties
| Compound Name | [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide |
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| PubChem CID | 67539876 |
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| Molecular Formula | C24H31BrN4O4S |
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| Molecular Weight | 551.51 g/mol |
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| Exact Mass | 550.12 |
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| IUPAC Name | [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide |
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| SMILES | O=C(OC1C[N+]2(C(=O)Nc3cccnn3)CCC1CC2)[C@@](O)(c1cccs1)C1CCCCC1.[Br-] |
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| InChI | InChI=1S/C24H30N4O4S.BrH/c29-22(24(31,20-8-5-15-33-20)18-6-2-1-3-7-18)32-19-16-28(13-10-17(19)11-14-28)23(30)26-21-9-4-12-25-27-21;/h4-5,8-9,12,15,17-19,31H,1-3,6-7,10-11,13-14,16H2;1H/t17?,19?,24-,28?;/m0./s1 |
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| InChIKey | HKJJONBLZRQIOO-MQTMEQESSA-N |
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| XLogP | 0.69 |
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| TPSA | 101.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 551.51 |
| LogP ≤ 5 | 0.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Analyze [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide with MolForge
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Frequently Asked Questions
What is the IUPAC name of [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide?
The IUPAC name of [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide (CID 67539876) is [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide.
What is the SMILES notation for [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide?
The canonical SMILES for [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide is O=C(OC1C[N+]2(C(=O)Nc3cccnn3)CCC1CC2)[C@@](O)(c1cccs1)C1CCCCC1.[Br-].
What is the InChIKey of [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide?
The InChIKey is HKJJONBLZRQIOO-MQTMEQESSA-N. The full InChI is InChI=1S/C24H30N4O4S.BrH/c29-22(24(31,20-8-5-15-33-20)18-6-2-1-3-7-18)32-19-16-28(13-10-17(19)11-14-28)23(30)26-21-9-4-12-25-27-21;/h4-5,8-9,12,15,17-19,31H,1-3,6-7,10-11,13-14,16H2;1H/t17?,19?,24-,28?;/m0./s1.
What are the key properties of [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide?
[1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide has a molecular weight of 551.51 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide is sourced from PubChem (CID 67539876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).