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Substance Name: 1H-Imidazolium, 1-((3-hexyloxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
RN: 117941-51-2
InChIKey: UQTDVBKOSSSDQO-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C12-H22-N3-O2.Cl

Molecular Weight

  • 275.778
 
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Names and Synonyms

Synonym

  • 1-((3'-Hexyloxy)methyl)-2-((hydroxyimino)methyl)-3-methylimidazolium chloride

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 117941-51-2

System Generated Number

  • 0117941512

Molecular Formulas

Molecular Formula

  • C12-H22-N3-O2.Cl

Molecular Formula Fragments

  • C12-H22-N3-O2
  • Cl
  • COMPONENT

Structure Descriptors

InChI

1S/C12H21N3O2.ClH/c1-4-6-11(5-2)17-10-15-8-7-14(3)12(15)9-13-16;/h7-9,11H,4-6,10H2,1-3H3;1H

InChIKey

UQTDVBKOSSSDQO-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intramuscular 88528ug/kg (88.528mg/kg)   Journal of Medicinal Chemistry. Vol. 32, Pg. 493, 1989.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -0.86 (none)   EXP
Water Solubility 9.19E+04 mg/L 25 EST
Vapor Pressure 3.37E-09 mm Hg 25 EST
Henry's Law Constant 5.47E-15 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.25E-10 cm3/molecule-sec 25 EST

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