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Substance Name: Ammonium, hexamethylenebis((3-((2,6-dimethyl-2-isobutyl)cyclohexyl)-1-methyl)propyl)bis(dimethyl-, dibromide, sesquihydrate
RN: 66967-70-2
InChIKey: XWUVAZPSDKWXNG-UHFFFAOYSA-L

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C42-H86-N2.2Br.3/2H2-O

Molecular Weight

  • 778.963
 
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Names and Synonyms

  • Ammonium, hexamethylenebis((3-((2,6-dimethyl-2-isobutyl)cyclohexyl)-1-methyl)propyl)bis(dimethyl-, dibromide, sesquihydrate

Registry Numbers

CAS Registry Number

  • 66967-70-2

System Generated Number

  • 0066967702

Molecular Formulas

Molecular Formula

  • C42-H86-N2.2Br.3/2H2-O

Molecular Formula Fragments

  • Br
  • C42-H86-N2
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C42H86N2.2BrH/c1-33(2)31-41(9)27-19-21-35(5)39(41)25-23-37(7)43(11,12)29-17-15-16-18-30-44(13,14)38(8)24-26-40-36(6)22-20-28-42(40,10)32-34(3)4;;/h33-40H,15-32H2,1-14H3;2*1H/q+2;;/p-2

InChIKey

XWUVAZPSDKWXNG-UHFFFAOYSA-L

Smiles

C([C@@H]1[C@@](CCC[C@@H]1C)(CC(C)C)C)C[C@@H]([N+](CCCCCC[N+]([C@@H](CC[C@@H]1[C@@](CCC[C@@H]1C)(CC(C)C)C)C)(C)C)(C)C)C.[BrH-].[BrH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 30mg/kg (30mg/kg)   Journal of Medicinal Chemistry. Vol. 6, Pg. 780, 1963.