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

C29H30ClF2N2O2S+ — CID 69276222

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

[1-[2-(3-chlorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 69276222) has the molecular formula C29H30ClF2N2O2S+ and a molecular weight of 544.09 g/mol. Its IUPAC name is [1-[2-(3-chlorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: [1-[2-(3-chlorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
• PubChem CID: 69276222
• Molecular Formula: C29H30ClF2N2O2S+
• Molecular Weight: 544.09 g/mol
• Exact Mass: 543.17
• IUPAC Name: [1-[2-(3-chlorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
• SMILES: O=C(OC1C[N+]2(CCSc3cccc(Cl)c3)CCC1CC2)N(Cc1ccc(F)cc1)c1ccccc1F
• InChI: InChI=1S/C29H30ClF2N2O2S/c30-23-4-3-5-25(18-23)37-17-16-34-14-12-22(13-15-34)28(20-34)36-29(35)33(27-7-2-1-6-26(27)32)19-21-8-10-24(31)11-9-21/h1-11,18,22,28H,12-17,19-20H2/q+1
• InChIKey: AGYNTJHDSBZCED-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.09
LogP ≤ 5	7.16
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-(3-chlorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?

The IUPAC name of [1-[2-(3-chlorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate (CID 69276222) is [1-[2-(3-chlorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate.

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

The canonical SMILES for [1-[2-(3-chlorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate is O=C(OC1C[N+]2(CCSc3cccc(Cl)c3)CCC1CC2)N(Cc1ccc(F)cc1)c1ccccc1F.

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

The InChIKey is AGYNTJHDSBZCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N2O2S/c30-23-4-3-5-25(18-23)37-17-16-34-14-12-22(13-15-34)28(20-34)36-29(35)33(27-7-2-1-6-26(27)32)19-21-8-10-24(31)11-9-21/h1-11,18,22,28H,12-17,19-20H2/q+1.

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

[1-[2-(3-chlorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 544.09 g/mol, XLogP of 7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(3-chlorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 69276222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).