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Substance Name: (2-Hydroxyethyl)dimethyloctylammonium bromide, benzilate ester
RN: 2019-14-9
UNII: 21K1P843E6
InChIKey: JVFBRWHIOQXBFW-UHFFFAOYSA-M

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C26-H38-N-O3.Br

Molecular Weight

  • 492.494
 
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Names and Synonyms

Name of Substance

  • (2-Hydroxyethyl)dimethyloctylammonium bromide, benzilate ester

Synonyms

  • (2-Benziloxyethyl)dimethyloctylammonium bromide
  • Benzilsaeure-dimethyl-octyl-ammonium-aethylester bromide
  • Benzilsaeure-dimethyl-octyl-ammonium-aethylester bromide [German]
  • Dimethyl(2-hydroxyethyl)octylammonium bromide benzilate
  • EINECS 217-961-9
  • UNII-21K1P843E6

Systematic Names

  • (2-(Hydroxydiphenylacetoxy)ethyl)dimethyloctylammonium bromide
  • Ammonium, dimethyl(2-hydroxyethyl)octyl-, bromide, benzilate

Registry Numbers

CAS Registry Number

  • 2019-14-9

FDA UNII

  • 21K1P843E6

System Generated Number

  • 0002019149

Molecular Formulas

Molecular Formula

  • C26-H38-N-O3.Br

Molecular Formula Fragments

  • Br
  • C26-H38-N-O3
  • COMPONENT

Structure Descriptors

InChI

1S/C26H38NO3.BrH/c1-4-5-6-7-8-15-20-27(2,3)21-22-30-25(28)26(29,23-16-11-9-12-17-23)24-18-13-10-14-19-24;/h9-14,16-19,29H,4-8,15,20-22H2,1-3H3;1H/q+1;/p-1

InChIKey

JVFBRWHIOQXBFW-UHFFFAOYSA-M

Smiles

C(O)(c1ccccc1)(C(=O)OCC[N+](C)(C)CCCCCCCC)c1ccccc1.[BrH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 104mg/kg (104mg/kg)   Toxicology and Applied Pharmacology. Vol. 5, Pg. 225, 1963.
mouse LD50 intravenous 17500ug/kg (17.5mg/kg)   Toxicology and Applied Pharmacology. Vol. 5, Pg. 225, 1963.
mouse LD50 oral 1gm/kg (1000mg/kg)   Osaka Shiritsu Daigaku Igaku Zasshi. Journal of the Osaka City Medical Center. Vol. 14, Pg. 249, 1965.
mouse LD50 subcutaneous 850mg/kg (850mg/kg)   Toxicology and Applied Pharmacology. Vol. 5, Pg. 225, 1963.