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Substance Name: 1H-Imidazolium, 1-(((4,4-dimethyl-2-pentyl)oxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
RN: 117941-48-7
InChIKey: MCBNZMRZUYBCAD-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C13-H24-N3-O2.Cl

Molecular Weight

  • 289.805
 
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Names and Synonyms

Synonym

  • 1-(((4,4-Dimethyl-2-pentyl)oxy)methyl)-2-((hydroxyimino)methyl)-3-methylimidazolium chloride

Systematic Name

  • 1H-Imidazolium, 1-(((4,4-dimethyl-2-pentyl)oxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride

Registry Numbers

CAS Registry Number

  • 117941-48-7

System Generated Number

  • 0117941487

Molecular Formulas

Molecular Formula

  • C13-H24-N3-O2.Cl

Molecular Formula Fragments

  • C13-H24-N3-O2
  • Cl
  • COMPONENT

Structure Descriptors

InChI

1S/C13H23N3O2.ClH/c1-11(8-13(2,3)4)18-10-16-7-6-15(5)12(16)9-14-17;/h6-7,9,11H,8,10H2,1-5H3;1H

InChIKey

MCBNZMRZUYBCAD-UHFFFAOYSA-N

Smiles

Cn1c(\C=N\O)[n+](CO[C@@H](C)CC(C)(C)C)cc1.[ClH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intramuscular 59412ug/kg (59.412mg/kg)   Journal of Medicinal Chemistry. Vol. 32, Pg. 493, 1989.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -0.28 (none)   EXP
Water Solubility 2.44E+04 mg/L 25 EST
Vapor Pressure 2.99E-09 mm Hg 25 EST
Henry's Law Constant 7.26E-15 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.20E-10 cm3/molecule-sec 25 EST

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