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Substance Name: Mandelic acid, alpha-cyclopentyl-, 9-methyl-9-azabicyclo(3.3.1)non-3-alpha-yl ester, p-toluenesulfonate
RN: 101710-84-3
InChIKey: CEIUXLKAIQCBFX-UHFFFAOYSA-N

Molecular Formula

  • C22-H31-N-O3.C7-H8-O3-S

Molecular Weight

  • 529.694
 
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Names and Synonyms

Synonym

  • 9-Methyl-3-alpha-granatanyl phenylcyclopentylglycolate-p-toluene-sulfonate

Systematic Name

  • Mandelic acid, alpha-cyclopentyl-, 9-methyl-9-azabicyclo(3.3.1)non-3-alpha-yl ester, p-toluenesulfonate

Registry Numbers

CAS Registry Number

  • 101710-84-3

System Generated Number

  • 0101710843

Molecular Formulas

Molecular Formula

  • C22-H31-N-O3.C7-H8-O3-S

Molecular Formula Fragments

  • C22-H31-N-O3
  • C7-H8-O3-S
  • COMPONENT

Structure Descriptors

InChI

1S/C22H31NO3.C7H8O3S/c1-23-18-12-7-13-19(23)15-20(14-18)26-21(24)22(25,17-10-5-6-11-17)16-8-3-2-4-9-16;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,8-9,17-20,25H,5-7,10-15H2,1H3;2-5H,1H3,(H,8,9,10)

InChIKey

CEIUXLKAIQCBFX-UHFFFAOYSA-N

Smiles

C1([C@@](c2ccccc2)(C(OC2C[C@@H]3[NH+](C)[C@@H](C2)CCC3)=O)O)CCCC1.c1(ccc(C)cc1)S(=O)(=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 28mg/kg (28mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#10963,