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

C27H37BrN2O2S2 — CID 68590769

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

[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-thiomorpholin-4-yl-2-thiophen-2-ylpropanoate bromide (PubChem CID 68590769) has the molecular formula C27H37BrN2O2S2 and a molecular weight of 565.64 g/mol. Its IUPAC name is [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-thiomorpholin-4-yl-2-thiophen-2-ylpropanoate bromide.

Molecular Properties

• Compound Name: [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-thiomorpholin-4-yl-2-thiophen-2-ylpropanoate bromide
• PubChem CID: 68590769
• Molecular Formula: C27H37BrN2O2S2
• Molecular Weight: 565.64 g/mol
• Exact Mass: 564.15
• IUPAC Name: [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-thiomorpholin-4-yl-2-thiophen-2-ylpropanoate bromide
• SMILES: CC(C(=O)O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)(c1cccs1)N1CCSCC1.[Br-]
• InChI: InChI=1S/C27H37N2O2S2.BrH/c1-27(25-10-6-18-33-25,28-13-19-32-20-14-28)26(30)31-24-21-29(16-11-23(24)12-17-29)15-5-9-22-7-3-2-4-8-22;/h2-4,6-8,10,18,23-24H,5,9,11-17,19-21H2,1H3;1H/q+1;/p-1/t23?,24-,27?,29?;/m0./s1
• InChIKey: CDZJIUBCRBUNRX-RASQNOKMSA-M
• XLogP: 1.80
• TPSA: 29.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.64
LogP ≤ 5	1.80
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-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-thiomorpholin-4-yl-2-thiophen-2-ylpropanoate bromide?

The IUPAC name of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-thiomorpholin-4-yl-2-thiophen-2-ylpropanoate bromide (CID 68590769) is [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-thiomorpholin-4-yl-2-thiophen-2-ylpropanoate bromide.

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

The canonical SMILES for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-thiomorpholin-4-yl-2-thiophen-2-ylpropanoate bromide is CC(C(=O)O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)(c1cccs1)N1CCSCC1.[Br-].

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

The InChIKey is CDZJIUBCRBUNRX-RASQNOKMSA-M. The full InChI is InChI=1S/C27H37N2O2S2.BrH/c1-27(25-10-6-18-33-25,28-13-19-32-20-14-28)26(30)31-24-21-29(16-11-23(24)12-17-29)15-5-9-22-7-3-2-4-8-22;/h2-4,6-8,10,18,23-24H,5,9,11-17,19-21H2,1H3;1H/q+1;/p-1/t23?,24-,27?,29?;/m0./s1.

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

[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-thiomorpholin-4-yl-2-thiophen-2-ylpropanoate bromide has a molecular weight of 565.64 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-thiomorpholin-4-yl-2-thiophen-2-ylpropanoate bromide is sourced from PubChem (CID 68590769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).