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115-63-9

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Basic Information
CAS No.: 115-63-9
Name: hexocyclium metilsulfate
Molecular Structure:
Molecular Structure of 115-63-9 (hexocyclium metilsulfate)
Formula: C20H33N2O•CH3O4S
Molecular Weight: 428.65
Synonyms: hexocyclium metilsulfate;Hexocyclium;Hexocyclium methosulfate
Density: g/cm3
Melting Point: 200-210°
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Poison by intravenous route. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx and SOx.
PSA: 98.28000
LogP: 2.91700
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Chemistry

Product Name: Hexocyclium methylsulfate (CAS NO.115-63-9)


Molecular Formula: C21H36N2O5S
Molecular Weight: 428.58594g/mol
Mol File: 115-63-9.mol
EINECS: 204-097-2
H-Bond Donor: 1
H-Bond Acceptor: 6
Structure Descriptors of Hexocyclium methylsulfate (CAS NO.115-63-9):
  IUPAC Name: 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol;methyl sulfate
  Canonical SMILES: C[N+]1(CCN(CC1)CC(C2CCCCC2)(C3=CC=CC=C3)O)C.COS(=O)(=O)[O-]
  InChI: 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

Toxicity Data With Reference

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,

Safety Profile

Poison by intravenous route. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx and SOx.

Specification

 Hexocyclium methylsulfate , its CAS NO. is 115-63-9, the synonyms are EINECS 204-097-2 ; Hexacyclium methyl sulfate ; Hexocyclii metilsulfas ; Hexocyclium (VAN) ; Metilsulfate d'hexocyclium  ; Metilsulfato de hexociclo ; 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  ; 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) .