Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: 2'-(3-(Benzylthio)-2-hydroxypropyl)emetine 2HCl
RN: 26987-97-3
InChIKey: BJTSKFIJAVNFRC-QPTGYPFRSA-N

Molecular Formula

  • C39-H52-N2-O5-S.2Cl-H

Molecular Weight

  • 733.837
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Results Name

  • 2'-(3-(Benzylthio)-2-hydroxypropyl)emetine 2HCl

Synonym

  • 2-Propanol, 1-((phenylmethyl)thio)-3-(6',7',10,11-tetramethoxyemetan-2'-yl)-, 2HCl

Systematic Names

  • 2H-Benzo(a)quinolizine, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-(3-benzylthio-2-hydroxypropyl)-1-isoquinolyl)methyl)-, dihydrochloride
  • Emetine, 2'-(3-(benzylthio)-2-hydroxypropyl)-, dihydrochloride (8CI)

Registry Numbers

CAS Registry Number

  • 26987-97-3

System Generated Number

  • 0026987973

Molecular Formulas

Molecular Formula

  • C39-H52-N2-O5-S.2Cl-H

Molecular Formula Fragments

  • C39-H52-N2-O5-S
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C39H52N2O5S.2ClH/c1-6-27-22-40-14-12-28-18-36(43-2)38(45-4)20-32(28)34(40)16-30(27)17-35-33-21-39(46-5)37(44-3)19-29(33)13-15-41(35)23-31(42)25-47-24-26-10-8-7-9-11-26;;/h7-11,18-21,27,30-31,34-35,42H,6,12-17,22-25H2,1-5H3;2*1H/t27-,30+,31?,34-,35+;;/m0../s1

InChIKey

BJTSKFIJAVNFRC-QPTGYPFRSA-N

Smiles

c12cc(OC)c(OC)cc2CC[N@@](C[C@@H](O)CSCc2ccccc2)[C@@H]1C[C@@H]1[C@H](C[N@@]2[C@@H](C1)c1cc(OC)c(cc1CC2)OC)CC.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 45mg/kg (45mg/kg)   Journal of Medicinal Chemistry. Vol. 14, Pg. 255, 1971.