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

C28H38BrN3O2S — CID 68589146

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

[(3R)-1-(3-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide (PubChem CID 68589146) has the molecular formula C28H38BrN3O2S and a molecular weight of 560.60 g/mol. Its IUPAC name is [(3R)-1-(3-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide.

Molecular Properties

• Compound Name: [(3R)-1-(3-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide
• PubChem CID: 68589146
• Molecular Formula: C28H38BrN3O2S
• Molecular Weight: 560.60 g/mol
• Exact Mass: 559.19
• IUPAC Name: [(3R)-1-(3-pyridin-3-ylpropyl)-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(CCCc3cccnc3)CCC1CC2)(c1ccccc1)N1CCSCC1.[Br-]
• InChI: InChI=1S/C28H38N3O2S.BrH/c1-28(25-9-3-2-4-10-25,30-14-19-34-20-15-30)27(32)33-26-22-31(17-11-24(26)12-18-31)16-6-8-23-7-5-13-29-21-23;/h2-5,7,9-10,13,21,24,26H,6,8,11-12,14-20,22H2,1H3;1H/q+1;/p-1/t24?,26-,28?,31?;/m0./s1
• InChIKey: XSFCVULMOHMNIY-LJLQEPMTSA-M
• XLogP: 1.13
• TPSA: 42.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R)-1-(3-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide (CID 68589146) is [(3R)-1-(3-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide.

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

The canonical SMILES for [(3R)-1-(3-pyridin-3-ylpropyl)-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(CCCc3cccnc3)CCC1CC2)(c1ccccc1)N1CCSCC1.[Br-].

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

The InChIKey is XSFCVULMOHMNIY-LJLQEPMTSA-M. The full InChI is InChI=1S/C28H38N3O2S.BrH/c1-28(25-9-3-2-4-10-25,30-14-19-34-20-15-30)27(32)33-26-22-31(17-11-24(26)12-18-31)16-6-8-23-7-5-13-29-21-23;/h2-5,7,9-10,13,21,24,26H,6,8,11-12,14-20,22H2,1H3;1H/q+1;/p-1/t24?,26-,28?,31?;/m0./s1.

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

[(3R)-1-(3-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide has a molecular weight of 560.60 g/mol, XLogP of 1.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(3-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide is sourced from PubChem (CID 68589146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).