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Substance Name: Ammonium, pentamethylenebis(1-methyl-3-(2,6,6-trimethyl-1-cyclohexen-1-yl)propyl)bis(dimethyl-, dibromide, sesquihydrate
RN: 66827-13-2
InChIKey: LHQKSQBWOAFDNE-UHFFFAOYSA-L

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C35-H68-N2.2Br.3/2H2-O

Molecular Weight

  • 676.744
 
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Names and Synonyms

  • Ammonium, pentamethylenebis(1-methyl-3-(2,6,6-trimethyl-1-cyclohexen-1-yl)propyl)bis(dimethyl-, dibromide, sesquihydrate

Registry Numbers

CAS Registry Number

  • 66827-13-2

System Generated Number

  • 0066827132

Molecular Formulas

Molecular Formula

  • C35-H68-N2.2Br.3/2H2-O

Molecular Formula Fragments

  • Br
  • C35-H68-N2
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C35H68N2.2BrH/c1-28-18-16-24-34(5,6)32(28)22-20-30(3)36(9,10)26-14-13-15-27-37(11,12)31(4)21-23-33-29(2)19-17-25-35(33,7)8;;/h30-31H,13-27H2,1-12H3;2*1H/q+2;;/p-2

InChIKey

LHQKSQBWOAFDNE-UHFFFAOYSA-L

Smiles

C=1(C(CCCC1C)(C)C)CC[C@@H]([N+](CCCCC[N+]([C@@H](CCC=1C(CCCC1C)(C)C)C)(C)C)(C)C)C.[BrH-].[BrH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 64mg/kg (64mg/kg)   Journal of Medicinal Chemistry. Vol. 6, Pg. 780, 1963.