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Substance Name: Ammonium, diethyl(3-(2-(alpha-hydroxybenzyl)phenoxy)propyl)methyl-, toluenesulfonate
RN: 13002-44-3
InChIKey: DNFKPUIYXYVMMH-UHFFFAOYSA-M

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H30-N-O2.C7-H7-O3-S

Molecular Weight

  • 499.668
 
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Names and Synonyms

Synonyms

  • 2-(3-(Diethylamino)propoxy)benzhydrol methyl toluenesulfonate
  • Benzhydrol, 2-(3-(diethylamino)propoxy)-, methyl toluenesulfonate
  • Diethyl(3-(2-(alpha-hydroxybenzyl)phenoxy)propyl)methylammonium toluenesulfonate

Systematic Name

  • Ammonium, diethyl(3-(2-(alpha-hydroxybenzyl)phenoxy)propyl)methyl-, toluenesulfonate

Registry Numbers

CAS Registry Number

  • 13002-44-3

System Generated Number

  • 0013002443

Molecular Formulas

Molecular Formula

  • C21-H30-N-O2.C7-H7-O3-S

Molecular Formula Fragments

  • C21-H30-N-O2
  • C7-H7-O3-S
  • COMPONENT

Structure Descriptors

InChI

1S/C21H30NO2.C7H8O3S/c1-4-22(3,5-2)16-11-17-24-20-15-10-9-14-19(20)21(23)18-12-7-6-8-13-18;1-6-2-4-7(5-3-6)11(8,9)10/h6-10,12-15,21,23H,4-5,11,16-17H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

InChIKey

DNFKPUIYXYVMMH-UHFFFAOYSA-M

Smiles

[N+](CCCOc1c(cccc1)[C@@H](c1ccccc1)O)(CC)(CC)C.c1(ccc(cc1)C)S(=O)(=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 25mg/kg (25mg/kg)   Journal of Medicinal Chemistry. Vol. 9, Pg. 804, 1966.