[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate

C27H30BrN2O2S+ — CID 69278153

IUPAC[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate
SMILESO=C(Nc1ccccc1Cc1ccc(Br)s1)OC1C[N+]2(CCc3ccccc3)CCC1CC2
InChIInChI=1S/C27H29BrN2O2S/c28-26-11-10-23(33-26)18-22-8-4-5-9-24(22)29-27(31)32-25-19-30(16-13-21(25)14-17-30)15-12-20-6-2-1-3-7-20/h1-11,21,25H,12-19H2/p+1
InChIKeyYRZNUVSKJBBKJK-UHFFFAOYSA-O
MW526.52 g/mol
LogP6.50
Rot. Bonds7

About [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate

[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate (PubChem CID 69278153) has the molecular formula C27H30BrN2O2S+ and a molecular weight of 526.52 g/mol. Its IUPAC name is [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate
PubChem CID69278153
Molecular FormulaC27H30BrN2O2S+
Molecular Weight526.52 g/mol
Exact Mass525.12
IUPAC Name[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate
SMILESO=C(Nc1ccccc1Cc1ccc(Br)s1)OC1C[N+]2(CCc3ccccc3)CCC1CC2
InChIInChI=1S/C27H29BrN2O2S/c28-26-11-10-23(33-26)18-22-8-4-5-9-24(22)29-27(31)32-25-19-30(16-13-21(25)14-17-30)15-12-20-6-2-1-3-7-20/h1-11,21,25H,12-19H2/p+1
InChIKeyYRZNUVSKJBBKJK-UHFFFAOYSA-O
XLogP6.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 56.50
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-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate?
The IUPAC name of [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate (CID 69278153) is [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate.
What is the SMILES notation for [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate?
The canonical SMILES for [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate is O=C(Nc1ccccc1Cc1ccc(Br)s1)OC1C[N+]2(CCc3ccccc3)CCC1CC2.
What is the InChIKey of [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate?
The InChIKey is YRZNUVSKJBBKJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H29BrN2O2S/c28-26-11-10-23(33-26)18-22-8-4-5-9-24(22)29-27(31)32-25-19-30(16-13-21(25)14-17-30)15-12-20-6-2-1-3-7-20/h1-11,21,25H,12-19H2/p+1.
What are the key properties of [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate?
[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate has a molecular weight of 526.52 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate is sourced from PubChem (CID 69278153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).