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Substance Name: Ammonium, hexamethylenebis(1-methyl-3-(2,2,3,6-tetramethylcyclohexyl)propyl)bis(dimethyl-, dibromide, hydrate
RN: 72017-48-2
InChIKey: WYWZHFCFTWHYHN-UHFFFAOYSA-L

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C38-H78-N2.2Br.H2-O

Molecular Weight

  • 722.856
 
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Names and Synonyms

  • Ammonium, hexamethylenebis(1-methyl-3-(2,2,3,6-tetramethylcyclohexyl)propyl)bis(dimethyl-, dibromide, hydrate

Registry Numbers

CAS Registry Number

  • 72017-48-2

System Generated Number

  • 0072017482

Molecular Formulas

Molecular Formula

  • C38-H78-N2.2Br.H2-O

Molecular Formula Fragments

  • Br
  • C38-H78-N2
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C38H78N2.2BrH/c1-29-19-21-31(3)37(7,8)35(29)25-23-33(5)39(11,12)27-17-15-16-18-28-40(13,14)34(6)24-26-36-30(2)20-22-32(4)38(36,9)10;;/h29-36H,15-28H2,1-14H3;2*1H/q+2;;/p-2

InChIKey

WYWZHFCFTWHYHN-UHFFFAOYSA-L

Smiles

C1([C@@H]([C@@H](CC[C@@H]1C)C)CC[C@@H]([N+](CCCCCC[N+]([C@@H](CC[C@@H]1C([C@@H](CC[C@@H]1C)C)(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 subcutaneous 90mg/kg (90mg/kg)   Journal of Medicinal Chemistry. Vol. 6, Pg. 780, 1963.