[1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide

C24H31BrN4O4S — CID 67539876

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
• PubChem CID: 67539876
• Molecular Formula: C24H31BrN4O4S
• Molecular Weight: 551.51 g/mol
• Exact Mass: 550.12
• IUPAC Name: [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide
• SMILES: O=C(OC1C[N+]2(C(=O)Nc3cccnn3)CCC1CC2)[C@@](O)(c1cccs1)C1CCCCC1.[Br-]
• 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
• InChIKey: HKJJONBLZRQIOO-MQTMEQESSA-N
• XLogP: 0.69
• TPSA: 101.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).