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Substance Name: 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-tert-butylthio-2-hydroxypropyl)-1-isoquinolyl)methyl)-, dihydrochloride
RN: 28716-60-1
InChIKey: WMNJQLKWAUAMPN-SMTLVCFJSA-N

Molecular Formula

  • C36-H54-N2-O5-S.2Cl-H

Molecular Weight

  • 699.819
 
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Names and Synonyms

Synonyms

  • 2-Propanol, 1-((1,1-dimethylethyl)thio)-3-(6',7',10,11-tetramethoxyemetan-2'-yl)-, 2HCl
  • Emetine, 2'-(3-(tert-butylthio)-2-hydroxypropyl)-, dihydrochloride

Systematic Name

  • 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-tert-butylthio-2-hydroxypropyl)-1-isoquinolyl)methyl)-, dihydrochloride

Registry Numbers

CAS Registry Number

  • 28716-60-1

System Generated Number

  • 0028716601

Molecular Formulas

Molecular Formula

  • C36-H54-N2-O5-S.2Cl-H

Molecular Formula Fragments

  • C36-H54-N2-O5-S
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C36H54N2O5S.2ClH/c1-9-23-20-37-12-10-24-16-32(40-5)34(42-7)18-28(24)30(37)14-26(23)15-31-29-19-35(43-8)33(41-6)17-25(29)11-13-38(31)21-27(39)22-44-36(2,3)4;;/h16-19,23,26-27,30-31,39H,9-15,20-22H2,1-8H3;2*1H/t23-,26+,27?,30-,31+;;/m0../s1

InChIKey

WMNJQLKWAUAMPN-SMTLVCFJSA-N

Smiles

Cl.c1c2c(cc(c1OC)OC)[C@H](C[C@@H]1[C@H](C[N@@]3[C@@H](C1)c1cc(c(cc1CC3)OC)OC)CC)[N@@](CC2)C[C@@H](O)CSC(C)(C)C.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 83mg/kg (83mg/kg)   Journal of Medicinal Chemistry. Vol. 14, Pg. 255, 1971.