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Substance Name: Ammonium, tetramethylenebis(2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)butyl)bis(dimethyl-, bis(p-toluenesulfonate), sesquihydrate
RN: 66827-30-3
InChIKey: FZFSMRPRNMKAQE-UHFFFAOYSA-L

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C36-H70-N2.2C7-H7-O3-S.3/2H2-O

Molecular Weight

  • 873.354
 
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Names and Synonyms

  • Ammonium, tetramethylenebis(2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)butyl)bis(dimethyl-, bis(p-toluenesulfonate), sesquihydrate

Registry Numbers

CAS Registry Number

  • 66827-30-3

System Generated Number

  • 0066827303

Molecular Formulas

Molecular Formula

  • C36-H70-N2.2C7-H7-O3-S.3/2H2-O

Molecular Formula Fragments

  • C36-H70-N2
  • C7-H7-O3-S
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C36H70N2.2C7H8O3S/c1-29(19-21-33-31(3)17-15-23-35(33,5)6)27-37(9,10)25-13-14-26-38(11,12)28-30(2)20-22-34-32(4)18-16-24-36(34,7)8;2*1-6-2-4-7(5-3-6)11(8,9)10/h29-30H,13-28H2,1-12H3;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2

InChIKey

FZFSMRPRNMKAQE-UHFFFAOYSA-L

Smiles

C=1(C(CCCC1C)(C)C)CC[C@@H](C[N+](CCCC[N+](C[C@@H](CCC=1C(CCCC1C)(C)C)C)(C)C)(C)C)C.c1(ccc(C)cc1)S(=O)(=O)[O-].c1(ccc(C)cc1)S(=O)(=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 38mg/kg (38mg/kg)   Journal of Medicinal Chemistry. Vol. 6, Pg. 780, 1963.