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

C29H31F2N2O2S+ — CID 69276169

IUPAC[1-[2-(2-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate
SMILESO=C(Nc1ccccc1Cc1ccc(F)cc1)OC1C[N+]2(CCSc3ccccc3F)CCC1CC2
InChIInChI=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
InChIKeyJQOFZIDBPGZZLY-UHFFFAOYSA-O
MW509.64 g/mol
LogP6.51
Rot. Bonds8

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 CID69276169
Molecular FormulaC29H31F2N2O2S+
Molecular Weight509.64 g/mol
Exact Mass509.21
IUPAC Name[1-[2-(2-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate
SMILESO=C(Nc1ccccc1Cc1ccc(F)cc1)OC1C[N+]2(CCSc3ccccc3F)CCC1CC2
InChIInChI=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
InChIKeyJQOFZIDBPGZZLY-UHFFFAOYSA-O
XLogP6.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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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).