[1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate

C30H32F3N2O2+ — CID 69276392

About [1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate

[1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate (PubChem CID 69276392) has the molecular formula C30H32F3N2O2+ and a molecular weight of 509.59 g/mol. Its IUPAC name is [1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate.

Molecular Properties

• Compound Name: [1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate
• PubChem CID: 69276392
• Molecular Formula: C30H32F3N2O2+
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.24
• IUPAC Name: [1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate
• SMILES: O=C(OC1C[N+]2(CCCc3ccccc3)CCC1CC2)N(Cc1ccc(F)c(F)c1)c1cccc(F)c1
• InChI: InChI=1S/C30H32F3N2O2/c31-25-9-4-10-26(19-25)34(20-23-11-12-27(32)28(33)18-23)30(36)37-29-21-35(16-13-24(29)14-17-35)15-5-8-22-6-2-1-3-7-22/h1-4,6-7,9-12,18-19,24,29H,5,8,13-17,20-21H2/q+1
• InChIKey: BFEQAUGVPSEOIR-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	6.49
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 [1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate?

The IUPAC name of [1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate (CID 69276392) is [1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate.

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

The canonical SMILES for [1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate is O=C(OC1C[N+]2(CCCc3ccccc3)CCC1CC2)N(Cc1ccc(F)c(F)c1)c1cccc(F)c1.

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

The InChIKey is BFEQAUGVPSEOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N2O2/c31-25-9-4-10-26(19-25)34(20-23-11-12-27(32)28(33)18-23)30(36)37-29-21-35(16-13-24(29)14-17-35)15-5-8-22-6-2-1-3-7-22/h1-4,6-7,9-12,18-19,24,29H,5,8,13-17,20-21H2/q+1.

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

[1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate has a molecular weight of 509.59 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate is sourced from PubChem (CID 69276392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).