[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-thiophen-2-ylphenyl)carbamate bromide

C20H25BrN2O2S — CID 69276024

IUPAC[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-thiophen-2-ylphenyl)carbamate bromide
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)Nc1ccccc1-c1cccs1)C2.[Br-]
InChIInChI=1S/C20H24N2O2S.BrH/c1-22(2)14-9-10-15(22)13-16(12-14)24-20(23)21-18-7-4-3-6-17(18)19-8-5-11-25-19;/h3-8,11,14-16H,9-10,12-13H2,1-2H3;1H/t14-,15+,16?;
InChIKeyWTXKEAYYBYXUPX-JXMYBXCISA-N
MW437.40 g/mol
LogP1.74
Rot. Bonds3

About [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-thiophen-2-ylphenyl)carbamate bromide

[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-thiophen-2-ylphenyl)carbamate bromide (PubChem CID 69276024) has the molecular formula C20H25BrN2O2S and a molecular weight of 437.40 g/mol. Its IUPAC name is [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-thiophen-2-ylphenyl)carbamate bromide.

Molecular Properties

Compound Name[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-thiophen-2-ylphenyl)carbamate bromide
PubChem CID69276024
Molecular FormulaC20H25BrN2O2S
Molecular Weight437.40 g/mol
Exact Mass436.08
IUPAC Name[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-thiophen-2-ylphenyl)carbamate bromide
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)Nc1ccccc1-c1cccs1)C2.[Br-]
InChIInChI=1S/C20H24N2O2S.BrH/c1-22(2)14-9-10-15(22)13-16(12-14)24-20(23)21-18-7-4-3-6-17(18)19-8-5-11-25-19;/h3-8,11,14-16H,9-10,12-13H2,1-2H3;1H/t14-,15+,16?;
InChIKeyWTXKEAYYBYXUPX-JXMYBXCISA-N
XLogP1.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 51.74
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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Related Compounds

(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-thiophen-2-ylphenyl)carbamate bromide
CID 11676473
[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-methyl-6-thiophen-2-ylphenyl)carbamate bromide
CID 69277298
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-thiophen-3-ylphenyl)carbamate bromide
CID 11510412
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)phenyl]carbamate
CID 69313475
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(3-fluoro-2-phenylphenyl)carbamate bromide
CID 69312195
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate bromide
CID 11364052
[(1S,2R,4S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate formate
CID 158088860
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate
CID 11364053
[1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-2-ylphenyl)carbamate
CID 66811109
[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(5-methyl-2-thiophen-3-ylphenyl)carbamate
CID 69278285
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate bromide
CID 11363720
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)-4-methylphenyl]carbamate
CID 69313620

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-thiophen-2-ylphenyl)carbamate bromide?
The IUPAC name of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-thiophen-2-ylphenyl)carbamate bromide (CID 69276024) is [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-thiophen-2-ylphenyl)carbamate bromide.
What is the SMILES notation for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-thiophen-2-ylphenyl)carbamate bromide?
The canonical SMILES for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-thiophen-2-ylphenyl)carbamate bromide is C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)Nc1ccccc1-c1cccs1)C2.[Br-].
What is the InChIKey of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-thiophen-2-ylphenyl)carbamate bromide?
The InChIKey is WTXKEAYYBYXUPX-JXMYBXCISA-N. The full InChI is InChI=1S/C20H24N2O2S.BrH/c1-22(2)14-9-10-15(22)13-16(12-14)24-20(23)21-18-7-4-3-6-17(18)19-8-5-11-25-19;/h3-8,11,14-16H,9-10,12-13H2,1-2H3;1H/t14-,15+,16?;.
What are the key properties of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-thiophen-2-ylphenyl)carbamate bromide?
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-thiophen-2-ylphenyl)carbamate bromide has a molecular weight of 437.40 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-thiophen-2-ylphenyl)carbamate bromide is sourced from PubChem (CID 69276024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).