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

C29H31F2N2O2S+ — CID 69276169

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

[1-[2-(2-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate (PubChem CID 69276169) has the molecular formula C29H31F2N2O2S+ and a molecular weight of 509.64 g/mol. Its IUPAC name is [1-[2-(2-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: [1-[2-(2-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate
• PubChem CID: 69276169
• Molecular Formula: C29H31F2N2O2S+
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.21
• IUPAC Name: [1-[2-(2-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate
• SMILES: O=C(Nc1ccccc1Cc1ccc(F)cc1)OC1C[N+]2(CCSc3ccccc3F)CCC1CC2
• InChI: InChI=1S/C29H30F2N2O2S/c30-24-11-9-21(10-12-24)19-23-5-1-3-7-26(23)32-29(34)35-27-20-33(15-13-22(27)14-16-33)17-18-36-28-8-4-2-6-25(28)31/h1-12,22,27H,13-20H2/p+1
• InChIKey: JQOFZIDBPGZZLY-UHFFFAOYSA-O
• XLogP: 6.51
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• 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	1
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-(2-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate?

The IUPAC name of [1-[2-(2-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate (CID 69276169) is [1-[2-(2-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate.

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

The canonical SMILES for [1-[2-(2-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate is O=C(Nc1ccccc1Cc1ccc(F)cc1)OC1C[N+]2(CCSc3ccccc3F)CCC1CC2.

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

The InChIKey is JQOFZIDBPGZZLY-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H30F2N2O2S/c30-24-11-9-21(10-12-24)19-23-5-1-3-7-26(23)32-29(34)35-27-20-33(15-13-22(27)14-16-33)17-18-36-28-8-4-2-6-25(28)31/h1-12,22,27H,13-20H2/p+1.

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

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

Where does this data come from?

All data for [1-[2-(2-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate is sourced from PubChem (CID 69276169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).