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Substance Name: 1H-Imidazolium, 1-(((cyclohexylmethyl)oxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
RN: 117941-61-4
InChIKey: KATMQOFDULSKOZ-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C13-H22-N3-O2.Cl

Molecular Weight

  • 287.789
 
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Names and Synonyms

Synonym

  • 1-(((Cyclohexylmethyl)oxy)methyl)-2-((hydroxyimino)methyl)-3-methylimidazolium chloride

Systematic Name

  • 1H-Imidazolium, 1-(((cyclohexylmethyl)oxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride

Registry Numbers

CAS Registry Number

  • 117941-61-4

System Generated Number

  • 0117941614

Molecular Formulas

Molecular Formula

  • C13-H22-N3-O2.Cl

Molecular Formula Fragments

  • C13-H22-N3-O2
  • Cl
  • COMPONENT

Structure Descriptors

InChI

1S/C13H21N3O2.ClH/c1-15-7-8-16(13(15)9-14-17)11-18-10-12-5-3-2-4-6-12;/h7-9,12H,2-6,10-11H2,1H3;1H

InChIKey

KATMQOFDULSKOZ-UHFFFAOYSA-N

Smiles

Cn1c(\C=N\O)[n+](COCC2CCCCC2)cc1.[ClH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intramuscular 113mg/kg (113mg/kg)   Journal of Medicinal Chemistry. Vol. 32, Pg. 493, 1989.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -0.12 (none)   EXP
Water Solubility 1.83E+04 mg/L 25 EST
Vapor Pressure 3.90E-10 mm Hg 25 EST
Henry's Law Constant 3.20E-15 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.28E-10 cm3/molecule-sec 25 EST

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