[1-(2-phenylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate

C29H31F2N2O2S+ — CID 69278022

About [1-(2-phenylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate

[1-(2-phenylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 69278022) has the molecular formula C29H31F2N2O2S+ and a molecular weight of 509.64 g/mol. Its IUPAC name is [1-(2-phenylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: [1-(2-phenylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
• PubChem CID: 69278022
• Molecular Formula: C29H31F2N2O2S+
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.21
• IUPAC Name: [1-(2-phenylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
• SMILES: O=C(OC1C[N+]2(CCSc3ccccc3)CCC1CC2)N(Cc1ccc(F)cc1)c1ccccc1F
• InChI: InChI=1S/C29H31F2N2O2S/c30-24-12-10-22(11-13-24)20-32(27-9-5-4-8-26(27)31)29(34)35-28-21-33(16-14-23(28)15-17-33)18-19-36-25-6-2-1-3-7-25/h1-13,23,28H,14-21H2/q+1
• InChIKey: NPGYALGOMSYDNW-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	6.51
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 [1-(2-phenylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?

The IUPAC name of [1-(2-phenylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate (CID 69278022) is [1-(2-phenylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate.

What is the SMILES notation for [1-(2-phenylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?

The canonical SMILES for [1-(2-phenylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate is O=C(OC1C[N+]2(CCSc3ccccc3)CCC1CC2)N(Cc1ccc(F)cc1)c1ccccc1F.

What is the InChIKey of [1-(2-phenylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?

The InChIKey is NPGYALGOMSYDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N2O2S/c30-24-12-10-22(11-13-24)20-32(27-9-5-4-8-26(27)31)29(34)35-28-21-33(16-14-23(28)15-17-33)18-19-36-25-6-2-1-3-7-25/h1-13,23,28H,14-21H2/q+1.

What are the key properties of [1-(2-phenylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?

[1-(2-phenylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 509.64 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-phenylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 69278022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).