[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide

C28H32Br2N2O2S — CID 159095905

About [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide

[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide (PubChem CID 159095905) has the molecular formula C28H32Br2N2O2S and a molecular weight of 620.45 g/mol. Its IUPAC name is [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide.

Molecular Properties

• Compound Name: [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide
• PubChem CID: 159095905
• Molecular Formula: C28H32Br2N2O2S
• Molecular Weight: 620.45 g/mol
• Exact Mass: 618.06
• IUPAC Name: [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide
• SMILES: O=C(O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)N(Cc1ccc(Br)s1)c1ccccc1.[Br-]
• InChI: InChI=1S/C28H32BrN2O2S.BrH/c29-27-14-13-25(34-27)20-30(24-11-5-2-6-12-24)28(32)33-26-21-31(18-15-23(26)16-19-31)17-7-10-22-8-3-1-4-9-22;/h1-6,8-9,11-14,23,26H,7,10,15-21H2;1H/q+1;/p-1/t23?,26-,31?;/m0./s1
• InChIKey: KCQXBSWVFOZHCH-AOOWOONRSA-M
• XLogP: 3.90
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.45
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide?

The IUPAC name of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide (CID 159095905) is [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide.

What is the SMILES notation for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide?

The canonical SMILES for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide is O=C(O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)N(Cc1ccc(Br)s1)c1ccccc1.[Br-].

What is the InChIKey of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide?

The InChIKey is KCQXBSWVFOZHCH-AOOWOONRSA-M. The full InChI is InChI=1S/C28H32BrN2O2S.BrH/c29-27-14-13-25(34-27)20-30(24-11-5-2-6-12-24)28(32)33-26-21-31(18-15-23(26)16-19-31)17-7-10-22-8-3-1-4-9-22;/h1-6,8-9,11-14,23,26H,7,10,15-21H2;1H/q+1;/p-1/t23?,26-,31?;/m0./s1.

What are the key properties of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide?

[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide has a molecular weight of 620.45 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide is sourced from PubChem (CID 159095905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).