[(3R)-1-[2-(2,5-dimethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide

C31H36BrFN2O4 — CID 160935086

About [(3R)-1-[2-(2,5-dimethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide

[(3R)-1-[2-(2,5-dimethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide (PubChem CID 160935086) has the molecular formula C31H36BrFN2O4 and a molecular weight of 599.54 g/mol. Its IUPAC name is [(3R)-1-[2-(2,5-dimethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide.

Molecular Properties

• Compound Name: [(3R)-1-[2-(2,5-dimethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide
• PubChem CID: 160935086
• Molecular Formula: C31H36BrFN2O4
• Molecular Weight: 599.54 g/mol
• Exact Mass: 598.18
• IUPAC Name: [(3R)-1-[2-(2,5-dimethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide
• SMILES: COc1ccc(OC)c(CC[N+]23CCC(CC2)[C@@H](OC(=O)N(Cc2ccc(F)cc2)c2ccccc2)C3)c1.[Br-]
• InChI: InChI=1S/C31H36FN2O4.BrH/c1-36-28-12-13-29(37-2)25(20-28)16-19-34-17-14-24(15-18-34)30(22-34)38-31(35)33(27-6-4-3-5-7-27)21-23-8-10-26(32)11-9-23;/h3-13,20,24,30H,14-19,21-22H2,1-2H3;1H/q+1;/p-1/t24?,30-,34?;/m0./s1
• InChIKey: STTTWERGYLRUQR-CRCXTLEESA-M
• XLogP: 2.84
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.54
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(2,5-dimethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide?

The IUPAC name of [(3R)-1-[2-(2,5-dimethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide (CID 160935086) is [(3R)-1-[2-(2,5-dimethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide.

What is the SMILES notation for [(3R)-1-[2-(2,5-dimethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide?

The canonical SMILES for [(3R)-1-[2-(2,5-dimethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide is COc1ccc(OC)c(CC[N+]23CCC(CC2)[C@@H](OC(=O)N(Cc2ccc(F)cc2)c2ccccc2)C3)c1.[Br-].

What is the InChIKey of [(3R)-1-[2-(2,5-dimethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide?

The InChIKey is STTTWERGYLRUQR-CRCXTLEESA-M. The full InChI is InChI=1S/C31H36FN2O4.BrH/c1-36-28-12-13-29(37-2)25(20-28)16-19-34-17-14-24(15-18-34)30(22-34)38-31(35)33(27-6-4-3-5-7-27)21-23-8-10-26(32)11-9-23;/h3-13,20,24,30H,14-19,21-22H2,1-2H3;1H/q+1;/p-1/t24?,30-,34?;/m0./s1.

What are the key properties of [(3R)-1-[2-(2,5-dimethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide?

[(3R)-1-[2-(2,5-dimethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide has a molecular weight of 599.54 g/mol, XLogP of 2.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-(2,5-dimethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide is sourced from PubChem (CID 160935086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).