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Substance Name: 1H-Imidazolium, 2-((hydroxyimino)methyl)-3-methyl-1-(((4-phenylbutyl)oxy)methyl)-, chloride
RN: 117983-37-6
InChIKey: QXWSVGWYFCBSGK-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C16-H22-N3-O2.Cl

Molecular Weight

  • 323.822
 
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Names and Synonyms

Synonym

  • 2-((Hydroxyimino)methyl)-3-methyl-1-(((4'-phenylbut-1'-yl)oxy)methyl)imidazolium chloride

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 117983-37-6

System Generated Number

  • 0117983376

Molecular Formulas

Molecular Formula

  • C16-H22-N3-O2.Cl

Molecular Formula Fragments

  • C16-H22-N3-O2
  • Cl
  • COMPONENT

Structure Descriptors

InChI

1S/C16H21N3O2.ClH/c1-18-10-11-19(16(18)13-17-20)14-21-12-6-5-9-15-7-3-2-4-8-15;/h2-4,7-8,10-11,13H,5-6,9,12,14H2,1H3;1H

InChIKey

QXWSVGWYFCBSGK-UHFFFAOYSA-N

Smiles

Cn1c(\C=N\O)[n+](COCCCCc2ccccc2)cc1.[ClH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intramuscular 120mg/kg (120mg/kg)   Journal of Medicinal Chemistry. Vol. 32, Pg. 504, 1989.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -0.04 (none)   EXP
Water Solubility 9620 mg/L 25 EST
Vapor Pressure 9.84E-12 mm Hg 25 EST
Henry's Law Constant 2.51E-16 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.22E-10 cm3/molecule-sec 25 EST

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