[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate bromide

C31H36BrFN2O2 — CID 157226460

About [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate bromide

[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate bromide (PubChem CID 157226460) has the molecular formula C31H36BrFN2O2 and a molecular weight of 567.54 g/mol. Its IUPAC name is [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate bromide.

Molecular Properties

• Compound Name: [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate bromide
• PubChem CID: 157226460
• Molecular Formula: C31H36BrFN2O2
• Molecular Weight: 567.54 g/mol
• Exact Mass: 566.19
• IUPAC Name: [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate bromide
• SMILES: Cc1cccc(N(Cc2ccc(F)cc2)C(=O)O[C@H]2C[N+]3(CCCc4ccccc4)CCC2CC3)c1.[Br-]
• InChI: InChI=1S/C31H36FN2O2.BrH/c1-24-7-5-11-29(21-24)33(22-26-12-14-28(32)15-13-26)31(35)36-30-23-34(19-16-27(30)17-20-34)18-6-10-25-8-3-2-4-9-25;/h2-5,7-9,11-15,21,27,30H,6,10,16-20,22-23H2,1H3;1H/q+1;/p-1/t27?,30-,34?;/m0./s1
• InChIKey: ATPACEFJHNEDKE-JJVJZZIASA-M
• XLogP: 3.52
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.54
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate bromide?

The IUPAC name of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate bromide (CID 157226460) is [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate bromide.

What is the SMILES notation for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate bromide?

The canonical SMILES for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate bromide is Cc1cccc(N(Cc2ccc(F)cc2)C(=O)O[C@H]2C[N+]3(CCCc4ccccc4)CCC2CC3)c1.[Br-].

What is the InChIKey of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate bromide?

The InChIKey is ATPACEFJHNEDKE-JJVJZZIASA-M. The full InChI is InChI=1S/C31H36FN2O2.BrH/c1-24-7-5-11-29(21-24)33(22-26-12-14-28(32)15-13-26)31(35)36-30-23-34(19-16-27(30)17-20-34)18-6-10-25-8-3-2-4-9-25;/h2-5,7-9,11-15,21,27,30H,6,10,16-20,22-23H2,1H3;1H/q+1;/p-1/t27?,30-,34?;/m0./s1.

What are the key properties of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate bromide?

[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate bromide has a molecular weight of 567.54 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 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-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate bromide is sourced from PubChem (CID 157226460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).