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3-Hydroxy-1-methylquinuclidin-1-ium bromide

PubChem CID
21123491
Structure
3-Hydroxy-1-methylquinuclidin-1-ium bromide_small.png
3-Hydroxy-1-methylquinuclidin-1-ium bromide_3D_Structure.png
Molecular Formula
Synonyms
  • 2096336-00-2
  • X9B51JY4JR
  • 3-Hydroxy-1-methylquinuclidin-1-ium bromide
  • 1-Azoniabicyclo(2.2.2)octane, 3-hydroxy-1-methyl-, bromide (1:1)
  • 1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;bromide
Molecular Weight
222.12 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
  • Create:
    2007-12-05
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-Hydroxy-1-methylquinuclidin-1-ium bromide.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;bromide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C8H16NO.BrH/c1-9-4-2-7(3-5-9)8(10)6-9;/h7-8,10H,2-6H2,1H3;1H/q+1;/p-1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

YFQNSERGYKROQI-UHFFFAOYSA-M
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C[N+]12CCC(CC1)C(C2)O.[Br-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C8H16BrNO
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

2096336-00-2

2.3.2 UNII

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
222.12 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
221.04153 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
221.04153 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
20.2 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
11
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
138
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)

5 Chemical Vendors

6 Classification

6.1 ChemIDplus

7 Information Sources

  1. ChemIDplus
    1-Azoniabicyclo(2.2.2)octane, 3-hydroxy-1-methyl-, bromide (1:1)
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=2096336002
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
    1-AZONIABICYCLO(2.2.2)OCTANE, 3-HYDROXY-1-METHYL-, BROMIDE (1:1)
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/X9B51JY4JR
  3. PubChem
CONTENTS