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

C21H27BrN2O2S — CID 11518067

IUPAC[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)N(Cc1cccs1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C21H27N2O2S.BrH/c1-23(2)17-10-11-18(23)14-19(13-17)25-21(24)22(15-20-9-6-12-26-20)16-7-4-3-5-8-16;/h3-9,12,17-19H,10-11,13-15H2,1-2H3;1H/q+1;/p-1/t17-,18+,19?;
InChIKeyCAQGYFCPPHIMEA-FMJRHHGGSA-M
MW451.43 g/mol
LogP1.67
Rot. Bonds4

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

[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide (PubChem CID 11518067) has the molecular formula C21H27BrN2O2S and a molecular weight of 451.43 g/mol. Its IUPAC name is [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide.

Molecular Properties

Compound Name[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide
PubChem CID11518067
Molecular FormulaC21H27BrN2O2S
Molecular Weight451.43 g/mol
Exact Mass450.10
IUPAC Name[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)N(Cc1cccs1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C21H27N2O2S.BrH/c1-23(2)17-10-11-18(23)14-19(13-17)25-21(24)22(15-20-9-6-12-26-20)16-7-4-3-5-8-16;/h3-9,12,17-19H,10-11,13-15H2,1-2H3;1H/q+1;/p-1/t17-,18+,19?;
InChIKeyCAQGYFCPPHIMEA-FMJRHHGGSA-M
XLogP1.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-benzyl-N-thiophen-2-ylcarbamate bromide
CID 11503335
[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide
CID 11583261
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate
CID 11617374
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(3-methylthiophen-2-yl)methyl]-N-phenylcarbamate bromide
CID 11626846
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-benzyl-N-thiophen-3-ylcarbamate bromide
CID 11690967
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(5-methylthiophen-2-yl)methyl]-N-phenylcarbamate bromide
CID 11712407
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate
CID 69444105
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] N-benzyl-N-thiophen-2-ylcarbamate
CID 11508710
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] N-benzyl-N-thiophen-3-ylcarbamate
CID 11552174
[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(3-cyanophenyl)methyl]-N-thiophen-3-ylcarbamate bromide
CID 76316968
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] N-[(5-methylthiophen-2-yl)methyl]-N-phenylcarbamate
CID 76320694
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] N-[(3-methylthiophen-2-yl)methyl]-N-phenylcarbamate
CID 76324336

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide?
The IUPAC name of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide (CID 11518067) is [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide.
What is the SMILES notation for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide?
The canonical SMILES for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide is C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)N(Cc1cccs1)c1ccccc1)C2.[Br-].
What is the InChIKey of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide?
The InChIKey is CAQGYFCPPHIMEA-FMJRHHGGSA-M. The full InChI is InChI=1S/C21H27N2O2S.BrH/c1-23(2)17-10-11-18(23)14-19(13-17)25-21(24)22(15-20-9-6-12-26-20)16-7-4-3-5-8-16;/h3-9,12,17-19H,10-11,13-15H2,1-2H3;1H/q+1;/p-1/t17-,18+,19?;.
What are the key properties of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide?
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide has a molecular weight of 451.43 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 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-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide is sourced from PubChem (CID 11518067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).