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Substance Name: Ammonium, (2,2-dimethyl-3-hydroxypropyl)trimethyl-, bromide, 3-methyl-2-phenylvalarate
RN: 101699-48-3
InChIKey: HCFPYCTUHPARQY-UHFFFAOYSA-M

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C20-H34-N-O2.Br

Molecular Weight

  • 400.398
 
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Names and Synonyms

Synonyms

  • 1-Propanaminium, 2,2-dimethyl-3-((3-methyl-2-phenylvaleryl)oxy)-N,N,N-trimethyl-, bromide
  • C 4286

Systematic Names

  • (3-Hydroxy-2,2-dimethylpropyl)trimethylammonium bromide, 3-methyl-2-phenylvalerate
  • Ammonium, (2,2-dimethyl-3-hydroxypropyl)trimethyl-, bromide, 3-methyl-2-phenylvalarate

Registry Numbers

CAS Registry Number

  • 101699-48-3

System Generated Number

  • 0101699483

Molecular Formulas

Molecular Formula

  • C20-H34-N-O2.Br

Molecular Formula Fragments

  • Br
  • C20-H34-N-O2
  • COMPONENT

Structure Descriptors

InChI

1S/C20H34NO2.BrH/c1-8-16(2)18(17-12-10-9-11-13-17)19(22)23-15-20(3,4)14-21(5,6)7;/h9-13,16,18H,8,14-15H2,1-7H3;1H/q+1;/p-1

InChIKey

HCFPYCTUHPARQY-UHFFFAOYSA-M

Smiles

c1([C@@H](C(OCC(C[N+](C)(C)C)(C)C)=O)[C@@H](CC)C)ccccc1.[BrH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 3900ug/kg (3.9mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 13, Pg. 66, 1963.