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

C20H25BrN2O2S — CID 11510412

IUPAC(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-thiophen-3-ylphenyl)carbamate bromide
SMILESC[N+]1(C)C2CCC1CC(OC(=O)Nc1ccccc1-c1ccsc1)C2.[Br-]
InChIInChI=1S/C20H24N2O2S.BrH/c1-22(2)15-7-8-16(22)12-17(11-15)24-20(23)21-19-6-4-3-5-18(19)14-9-10-25-13-14;/h3-6,9-10,13,15-17H,7-8,11-12H2,1-2H3;1H
InChIKeyBFIOSPQWKFTKNH-UHFFFAOYSA-N
MW437.40 g/mol
LogP1.74
Rot. Bonds3

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

(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-thiophen-3-ylphenyl)carbamate bromide (PubChem CID 11510412) has the molecular formula C20H25BrN2O2S and a molecular weight of 437.40 g/mol. Its IUPAC name is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-thiophen-3-ylphenyl)carbamate bromide.

Molecular Properties

Compound Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-thiophen-3-ylphenyl)carbamate bromide
PubChem CID11510412
Molecular FormulaC20H25BrN2O2S
Molecular Weight437.40 g/mol
Exact Mass436.08
IUPAC Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-thiophen-3-ylphenyl)carbamate bromide
SMILESC[N+]1(C)C2CCC1CC(OC(=O)Nc1ccccc1-c1ccsc1)C2.[Br-]
InChIInChI=1S/C20H24N2O2S.BrH/c1-22(2)15-7-8-16(22)12-17(11-15)24-20(23)21-19-6-4-3-5-18(19)14-9-10-25-13-14;/h3-6,9-10,13,15-17H,7-8,11-12H2,1-2H3;1H
InChIKeyBFIOSPQWKFTKNH-UHFFFAOYSA-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

[(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-thiophen-2-ylphenyl)carbamate bromide
CID 11676473
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-thiophen-2-ylphenyl)carbamate bromide
CID 69276024
[(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
(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-3-ylphenyl)carbamate
CID 66811358
[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-methyl-6-thiophen-2-ylphenyl)carbamate bromide
CID 69277298
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)-4-methylphenyl]carbamate
CID 69313620
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate bromide
CID 11363720
methyl 2-[4-[4-[4-[(2-thiophen-3-ylphenyl)carbamoyloxy]piperidin-1-yl]butyl]phenyl]acetate
CID 91290302

Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-thiophen-3-ylphenyl)carbamate bromide?
The IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-thiophen-3-ylphenyl)carbamate bromide (CID 11510412) is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-thiophen-3-ylphenyl)carbamate bromide.
What is the SMILES notation for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-thiophen-3-ylphenyl)carbamate bromide?
The canonical SMILES for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-thiophen-3-ylphenyl)carbamate bromide is C[N+]1(C)C2CCC1CC(OC(=O)Nc1ccccc1-c1ccsc1)C2.[Br-].
What is the InChIKey of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-thiophen-3-ylphenyl)carbamate bromide?
The InChIKey is BFIOSPQWKFTKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S.BrH/c1-22(2)15-7-8-16(22)12-17(11-15)24-20(23)21-19-6-4-3-5-18(19)14-9-10-25-13-14;/h3-6,9-10,13,15-17H,7-8,11-12H2,1-2H3;1H.
What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-thiophen-3-ylphenyl)carbamate bromide?
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-thiophen-3-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 (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-thiophen-3-ylphenyl)carbamate bromide is sourced from PubChem (CID 11510412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).