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Substance Name: Hexocyclium metilsulfate [INN]
RN: 115-63-9
UNII: 84OPZ2Q0VB
InChIKey: NSILVESQCSUIAJ-UHFFFAOYSA-M

Classification Code

  • Reproductive Effect

Molecular Formula

  • C20-H33-N2-O.C-H3-O4-S

Molecular Weight

  • 428.59
 
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Names and Synonyms

Results Name

  • Hexocyclium metilsulfate [INN]

Name of Substance

  • Hexocyclium methyl sulfate
  • Hexocyclium methylsulfate
  • Hexocyclium metilsulfate [INN]

Synonyms

  • 4-(beta-Cyclohexyl-beta-hydroxyphenethyl)-1,1-dimethylpiperazinium methylsulfate
  • AB 803
  • EINECS 204-097-2
  • Hexacyclium methyl sulfate
  • Hexocyclii metilsulfas
  • Hexocyclii metilsulfas [INN-Latin]
  • Hexocyclium (VAN)
  • Hexocyclium methosulfate
  • Hexocyclium methyl sulfate
  • Hexocyclium methylsulfate
  • Hexocyclium methylsulphate
  • Hexocyclium metilsulfate
  • Metilsulfate d'hexocyclium
  • Metilsulfate d'hexocyclium [INN-French]
  • Metilsulfato de hexociclo
  • Metilsulfato de hexociclo [INN-Spanish]
  • N-(beta-Cyclohexyl-beta-hydroxy-beta-phenylethyl)-N'-methylpiperazine dimethylsulfate
  • NSC 30256
  • Oxoamyl salicylate
  • Piperazinium, 4-(2-cyclohexyl-2-hydroxy-2-phenylethyl)-1,1-dimethyl-, methyl sulfate (salt)
  • Tral
  • Traline
  • UNII-84OPZ2Q0VB

Systematic Names

  • 4-(beta-Cyclohexyl-beta-hydroxyphenethyl)-1,1-dimethylpiperazinum methylsulfate
  • Hexocyclium metilsulfate
  • Piperazinium, 4-(2-cyclohexyl-2-hydroxy-2-phenylethyl)-1,1-dimethyl-, methyl sulfate (salt) (9CI)
  • Piperazinium, 4-(beta-cyclohexyl-beta-hydroxyphenethyl)-1,1-dimethyl-, methyl sulfate

Registry Numbers

CAS Registry Number

  • 115-63-9

FDA UNII

  • 84OPZ2Q0VB

Related Registry Number

  • 6004-98-4 (Parent)

System Generated Number

  • 0000115639

Molecular Formulas

Molecular Formula

  • C20-H33-N2-O.C-H3-O4-S

Molecular Formula Fragments

  • C-H3-O4-S
  • C20-H33-N2-O
  • COMPONENT

Structure Descriptors

InChI

1S/C20H33N2O.CH4O4S/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-5-6(2,3)4/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1

InChIKey

NSILVESQCSUIAJ-UHFFFAOYSA-M

Smiles

c1ccc([C@@](C2CCCCC2)(CN2CC[N+](CC2)(C)C)O)cc1.S([O-])(=O)(OC)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 8900ug/kg (8.9mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01104,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 205 deg C   EXP
log P (octanol-water) 0.950 (none)   EST
Water Solubility 2.00E+05 mg/L   EXP
Atmospheric OH Rate Constant 1.67E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.