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Substance Name: Ammonium, tetradecamethylenebis(1-methyl-3-(2,2,6-trimethylcyclohexyl)propyl)bis(dimethyl-, dibromide, sesquihydrate
RN: 66827-27-8
InChIKey: VDVFLJODVMUFHB-UHFFFAOYSA-L

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C44-H90-N2.2Br.3/2H2-O

Molecular Weight

  • 807.017
 
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Names and Synonyms

Synonym

  • Tetradecamethylenebis(dimethyl(1-methyl-3-(2,2,6-trimethylcyclohexyl)propyl)ammonium bromide)

Systematic Name

  • Ammonium, tetradecamethylenebis(1-methyl-3-(2,2,6-trimethylcyclohexyl)propyl)bis(dimethyl-, dibromide, sesquihydrate

Registry Numbers

CAS Registry Number

  • 66827-27-8

System Generated Number

  • 0066827278

Molecular Formulas

Molecular Formula

  • C44-H90-N2.2Br.3/2H2-O

Molecular Formula Fragments

  • Br
  • C44-H90-N2
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C44H90N2.2BrH/c1-37-27-25-33-43(5,6)41(37)31-29-39(3)45(9,10)35-23-21-19-17-15-13-14-16-18-20-22-24-36-46(11,12)40(4)30-32-42-38(2)28-26-34-44(42,7)8;;/h37-42H,13-36H2,1-12H3;2*1H/q+2;;/p-2

InChIKey

VDVFLJODVMUFHB-UHFFFAOYSA-L

Smiles

C1([C@@H]([C@@H](CCC1)C)CC[C@@H]([N+](CCCCCCCCCCCCCC[N+]([C@@H](CC[C@@H]1C(CCC[C@@H]1C)(C)C)C)(C)C)(C)C)C)(C)C.[BrH-].[BrH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 9400ug/kg (9.4mg/kg)   Antibiotics Annual. Vol. 7, Pg. 785, 1959/1960.
mouse LD50 subcutaneous 175mg/kg (175mg/kg)   Journal of Medicinal Chemistry. Vol. 6, Pg. 780, 1963.