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Substance Name: Ammonium, 2-butenylenebis(1-methyl-3-(2,2,6-trimethylcyclohexyl)propyl)bis(dimethyl-, dichloride, hemihydrate
RN: 66902-72-5
InChIKey: SOEMETCGYMXVSH-QDBORUFSSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C34-H68-N2.2Cl.1/2H2-O

Molecular Weight

  • 575.831
 
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Names and Synonyms

  • Ammonium, 2-butenylenebis(1-methyl-3-(2,2,6-trimethylcyclohexyl)propyl)bis(dimethyl-, dichloride, hemihydrate

Registry Numbers

CAS Registry Number

  • 66902-72-5

System Generated Number

  • 0066902725

Molecular Formulas

Molecular Formula

  • C34-H68-N2.2Cl.1/2H2-O

Molecular Formula Fragments

  • C34-H68-N2
  • Cl
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C34H66N2.2ClH/c1-25(23-29(35(9)10)31-27(3)19-15-21-33(31,5)6)17-13-14-18-26(2)24-30(36(11)12)32-28(4)20-16-22-34(32,7)8;;/h13-14,25-32H,15-24H2,1-12H3;2*1H/b14-13+;;

InChIKey

SOEMETCGYMXVSH-QDBORUFSSA-N

Smiles

C1([C@@H]([C@@H](C[C@@H](C\C=C\C[C@@H](C[C@@H]([C@@H]2C(CCC[C@@H]2C)(C)C)[NH+](C)C)C)C)[NH+](C)C)[C@@H](CCC1)C)(C)C.[ClH-].[ClH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 75mg/kg (75mg/kg)   Journal of Medicinal Chemistry. Vol. 6, Pg. 780, 1963.