[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide

C29H39BrN2O3S — CID 68592405

About [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide

[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide (PubChem CID 68592405) has the molecular formula C29H39BrN2O3S and a molecular weight of 575.61 g/mol. Its IUPAC name is [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide.

Molecular Properties

• Compound Name: [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide
• PubChem CID: 68592405
• Molecular Formula: C29H39BrN2O3S
• Molecular Weight: 575.61 g/mol
• Exact Mass: 574.19
• IUPAC Name: [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide
• SMILES: CC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1ccccc1)N1CCSCC1.[Br-]
• InChI: InChI=1S/C29H39N2O3S.BrH/c1-29(25-9-4-2-5-10-25,30-15-21-35-22-16-30)28(32)34-27-23-31(18-13-24(27)14-19-31)17-8-20-33-26-11-6-3-7-12-26;/h2-7,9-12,24,27H,8,13-23H2,1H3;1H/q+1;/p-1/t24?,27-,29?,31?;/m0./s1
• InChIKey: RPLYMEKNDYDTQW-JBZQIEGSSA-M
• XLogP: 1.58
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.61
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide?

The IUPAC name of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide (CID 68592405) is [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide.

What is the SMILES notation for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide?

The canonical SMILES for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide is CC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1ccccc1)N1CCSCC1.[Br-].

What is the InChIKey of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide?

The InChIKey is RPLYMEKNDYDTQW-JBZQIEGSSA-M. The full InChI is InChI=1S/C29H39N2O3S.BrH/c1-29(25-9-4-2-5-10-25,30-15-21-35-22-16-30)28(32)34-27-23-31(18-13-24(27)14-19-31)17-8-20-33-26-11-6-3-7-12-26;/h2-7,9-12,24,27H,8,13-23H2,1H3;1H/q+1;/p-1/t24?,27-,29?,31?;/m0./s1.

What are the key properties of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide?

[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide has a molecular weight of 575.61 g/mol, XLogP of 1.58, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide is sourced from PubChem (CID 68592405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).