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Substance Name: Pyridinium, 2-(carbonylmethyl)-1-methyl-, iodide, dihexyl mercaptal
RN: 104664-42-8
InChIKey: SETGNXKGIWPNNA-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C20-H34-N-S2.I

Molecular Weight

  • 493.5108
 
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Names and Synonyms

Synonyms

  • 2-(Carbonylmethyl)-1-methylpyridinium iodide dihexyl mercaptal
  • Pyridinium, 2-(2,2-bis(hexylthio)ethenyl)-1-methyl-, iodide

Systematic Name

  • Pyridinium, 2-(carbonylmethyl)-1-methyl-, iodide, dihexyl mercaptal

Registry Numbers

CAS Registry Number

  • 104664-42-8

System Generated Number

  • 0104664428

Molecular Formulas

Molecular Formula

  • C20-H34-N-S2.I

Molecular Formula Fragments

  • C20-H34-N-S2
  • COMPONENT
  • I

Structure Descriptors

InChI

1S/C20H31NOS2.HI/c1-4-6-8-10-12-16-17(13-11-9-7-5-2)21(3)18(14-15-22)20(24)19(16)23;/h14,24H,4-13H2,1-3H3;1H

InChIKey

SETGNXKGIWPNNA-UHFFFAOYSA-N

Smiles

CCCCCCc1c([n+](c(c(c1S)S)C=C=O)C)CCCCCC.[I-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 5mg/kg (5mg/kg)   Journal of Medicinal Chemistry. Vol. 30, Pg. 57, 1987.