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N,N,N-Trimethyl(phenyl)methanaminium acetate

PubChem CID
13086341
Structure
N,N,N-Trimethyl(phenyl)methanaminium acetate_small.png
N,N,N-Trimethyl(phenyl)methanaminium acetate_3D_Structure.png
Molecular Formula
Synonyms
  • 16969-11-2
  • benzyltrimethylammonium acetate
  • SCHEMBL593316
  • trimethyl-benzylammonium acetate
  • DTXSID40517708
Molecular Weight
209.28 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2007-02-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N,N,N-Trimethyl(phenyl)methanaminium acetate.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl(trimethyl)azanium;acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C10H16N.C2H4O2/c1-11(2,3)9-10-7-5-4-6-8-10;1-2(3)4/h4-8H,9H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

FWYSSOIRLVHQNC-UHFFFAOYSA-M
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC(=O)[O-].C[N+](C)(C)CC1=CC=CC=C1
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C12H19NO2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

16969-11-2

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • benzyltrimethylammonium
  • benzyltrimethylammonium acetate
  • benzyltrimethylammonium bromide
  • benzyltrimethylammonium butanoate
  • benzyltrimethylammonium carbonate (2:1)
  • benzyltrimethylammonium chloride
  • benzyltrimethylammonium formate
  • benzyltrimethylammonium heptanoate
  • benzyltrimethylammonium hexafluorophosphate (1-)
  • benzyltrimethylammonium hexanoate
  • benzyltrimethylammonium hydroxide
  • benzyltrimethylammonium iodide
  • benzyltrimethylammonium methoxide
  • benzyltrimethylammonium nonanoate
  • benzyltrimethylammonium octanoate
  • benzyltrimethylammonium pentanoate
  • benzyltrimethylammonium propanoate

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
209.28 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
209.141578849 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
209.141578849 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
40.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
132
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
0
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 2021.10.14)

5 Chemical Vendors

6 Pharmacology and Biochemistry

6.1 MeSH Pharmacological Classification

Anti-Infective Agents
Substances that prevent infectious agents or organisms from spreading or kill infectious agents in order to prevent the spread of infection. (See all compounds classified as Anti-Infective Agents.)
Surface-Active Agents
Agents that modify interfacial tension of water; usually substances that have one lipophilic and one hydrophilic group in the molecule; includes soaps, detergents, emulsifiers, dispersing and wetting agents, and several groups of antiseptics. (See all compounds classified as Surface-Active Agents.)

7 Literature

7.1 Consolidated References

7.2 NLM Curated PubMed Citations

7.3 Springer Nature References

7.4 Chemical Co-Occurrences in Literature

7.5 Chemical-Gene Co-Occurrences in Literature

7.6 Chemical-Disease Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

8.4 Chemical-Disease Co-Occurrences in Patents

8.5 Chemical-Gene Co-Occurrences in Patents

9 Classification

9.1 MeSH Tree

9.2 EPA DSSTox Classification

9.3 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. EPA DSSTox
    N,N,N-Trimethyl(phenyl)methanaminium acetate
    https://comptox.epa.gov/dashboard/DTXSID40517708
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  2. Springer Nature
  3. Wikidata
    N,N,N-Trimethyl(phenyl)methanaminium acetate
    https://www.wikidata.org/wiki/Q82379873
  4. PubChem
  5. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  7. PATENTSCOPE (WIPO)
CONTENTS