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Substance Name: 1H-Imidazolium, 1-(((2,5-dimethyl-1,5-hexadien-3-yl)oxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
RN: 117983-18-3
InChIKey: ARZNUKACBZOBTQ-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C14-H22-N3-O2.Cl

Molecular Weight

  • 299.8
 
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Names and Synonyms

  • 1H-Imidazolium, 1-(((2,5-dimethyl-1,5-hexadien-3-yl)oxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride

Registry Numbers

CAS Registry Number

  • 117983-18-3

System Generated Number

  • 0117983183

Molecular Formulas

Molecular Formula

  • C14-H22-N3-O2.Cl

Molecular Formula Fragments

  • C14-H22-N3-O2
  • Cl
  • COMPONENT

Structure Descriptors

InChI

1S/C14H21N3O2.ClH/c1-4-6-8-13(7-5-2)19-12-17-10-9-16(3)14(17)11-15-18;/h4-5,9-11,13H,1-2,6-8,12H2,3H3;1H

InChIKey

ARZNUKACBZOBTQ-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intramuscular 59962ug/kg (59.962mg/kg)   Journal of Medicinal Chemistry. Vol. 32, Pg. 504, 1989.

Physical Properties

Physical Property Value Units Temp (deg C) Source
pKa Dissociation Constant 7.91 (none)   EXP
log P (octanol-water) -0.62 (none)   EXP
Water Solubility 4.17E+04 mg/L 25 EST
Vapor Pressure 5.31E-10 mm Hg 25 EST
Henry's Law Constant 5.35E-15 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.77E-10 cm3/molecule-sec 25 EST

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