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Substance Name: Benz(a)azulen-6,9-imine, 4b,5,6,7,8,9,9a,10-octahydro-3-methoxy-11-methyl-, (4bS-(4b-alpha,6-beta,9-beta,9a-alpha))-, sulfate (1:1)
RN: 53757-95-2
InChIKey: KXNJEWHEKVTDQO-LFHMDHIOSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C16-H21-N-O.H2-S-O4

Molecular Weight

  • 341.426
 
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Names and Synonyms

  • Benz(a)azulen-6,9-imine, 4b,5,6,7,8,9,9a,10-octahydro-3-methoxy-11-methyl-, (4bS-(4b-alpha,6-beta,9-beta,9a-alpha))-, sulfate (1:1)

Registry Numbers

CAS Registry Number

  • 53757-95-2

System Generated Number

  • 0053757952

Molecular Formulas

Molecular Formula

  • C16-H21-N-O.H2-S-O4

Molecular Formula Fragments

  • C16-H21-N-O
  • COMPONENT
  • H2-S-O4

Structure Descriptors

InChI

1S/C16H21NO.H2O4S/c1-17-11-4-6-16(17)15-7-10-3-5-12(18-2)9-13(10)14(15)8-11;1-5(2,3)4/h3,5,9,11,14-16H,4,6-8H2,1-2H3;(H2,1,2,3,4)/t11?,14-,15+,16+;/m1./s1

InChIKey

KXNJEWHEKVTDQO-LFHMDHIOSA-N

Smiles

c12cc(OC)ccc2C[C@H]2[C@@H]1C[C@@H]1CC[C@@H]2[N@@H+]1C.S(O)(=O)(=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 42mg/kg (42mg/kg) GASTROINTESTINAL: RELAXATION (ISOLATED TISSUE) Journal of Medicinal Chemistry. Vol. 17, Pg. 1040, 1974.