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Substance Name: 1H-Imidazolium, 1-((cycloheptyloxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
RN: 117941-57-8
InChIKey: SNGUSBIHHYFCFK-XNTDXEJSSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C13-H22-N3-O2.Cl

Molecular Weight

  • 289.8046
 
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Names and Synonyms

Synonym

  • 1-((Cycloheptyloxy)methyl)-2-((hydroxyimino)methyl)-3-methylimidazolium chloride

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 117941-57-8

System Generated Number

  • 0117941578

Molecular Formulas

Molecular Formula

  • C13-H22-N3-O2.Cl

Molecular Formula Fragments

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

Structure Descriptors

InChI

1S/C13H22ClN3O2/c1-17(14)9-8-16(13(17)10-15-18)11-19-12-6-4-2-3-5-7-12/h8-10,12,18H,2-7,11H2,1H3/b15-10+

InChIKey

SNGUSBIHHYFCFK-XNTDXEJSSA-N

Smiles

CN1(C=CN(=C1/C=N/O)COC2CCCCCC2)Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intramuscular 55545ug/kg (55.545mg/kg)   Journal of Medicinal Chemistry. Vol. 32, Pg. 493, 1989.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -0.56 (none)   EXP
Water Solubility 4.35E+04 mg/L 25 EST
Vapor Pressure 3.70E-10 mm Hg 25 EST
Henry's Law Constant 3.20E-15 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.30E-10 cm3/molecule-sec 25 EST

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