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Substance Name: Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-(alpha-methyl-4-nitro)phenethyl-, hydrogen sulfosalicylate
RN: 63937-54-2
InChIKey: JEPRBUKYZNSROP-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H26-N2-O4.C7-H6-O6

Molecular Weight

  • 588.631
 
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Names and Synonyms

  • Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-(alpha-methyl-4-nitro)phenethyl-, hydrogen sulfosalicylate

Registry Numbers

CAS Registry Number

  • 63937-54-2

System Generated Number

  • 0063937542

Molecular Formulas

Molecular Formula

  • C21-H26-N2-O4.C7-H6-O6

Molecular Formula Fragments

  • C21-H26-N2-O4
  • C7-H6-O6
  • COMPONENT

Structure Descriptors

InChI

1S/C21H26N2O4.C7H6O6S/c1-14(11-15-5-7-17(8-6-15)23(24)25)21-18-13-20(27-4)19(26-3)12-16(18)9-10-22(21)2;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h5-8,12-14,21H,9-11H2,1-4H3;1-3,8H,(H,9,10)(H,11,12,13)

InChIKey

JEPRBUKYZNSROP-UHFFFAOYSA-N

Smiles

c12c(cc(c(c2)OC)OC)CC[N@@H+]([C@@H]1[C@@H](Cc1ccc(cc1)[N+](=O)[O-])C)C.c1(cc(ccc1O)S(=O)(=O)[O-])C(O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 70mg/kg (70mg/kg)   Medicinal Chemistry: A Series of Monographs. Vol. 5, Pg. 292, 1965.