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Substance Name: Benz(a)azulen-6,9-imine, 4b,5,6,7,8,9,9a,10-octahydro-2-methoxy-11-methyl-, (4bS-(4b-alpha,6-beta,9-beta,9a-alpha))-, p-tolylsulfonate
RN: 53757-97-4
InChIKey: TWIQNPZUSNWBLN-LFHMDHIOSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C16-H21-N-O.C7-H8-O3-S

Molecular Weight

  • 415.551
 
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Names and Synonyms

  • Benz(a)azulen-6,9-imine, 4b,5,6,7,8,9,9a,10-octahydro-2-methoxy-11-methyl-, (4bS-(4b-alpha,6-beta,9-beta,9a-alpha))-, p-tolylsulfonate

Registry Numbers

CAS Registry Number

  • 53757-97-4

System Generated Number

  • 0053757974

Molecular Formulas

Molecular Formula

  • C16-H21-N-O.C7-H8-O3-S

Molecular Formula Fragments

  • C16-H21-N-O
  • C7-H8-O3-S
  • COMPONENT

Structure Descriptors

InChI

1S/C16H21NO.C7H8O3S/c1-17-11-3-6-16(17)15-8-10-7-12(18-2)4-5-13(10)14(15)9-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,7,11,14-16H,3,6,8-9H2,1-2H3;2-5H,1H3,(H,8,9,10)/t11?,14-,15+,16+;/m1./s1

InChIKey

TWIQNPZUSNWBLN-LFHMDHIOSA-N

Smiles

c12[C@@H]3[C@@H]([C@H]4[N@@H+]([C@H](C3)CC4)C)Cc1cc(cc2)OC.c1(ccc(C)cc1)S(=O)(=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LDLo intraperitoneal 120mg/kg (120mg/kg) GASTROINTESTINAL: RELAXATION (ISOLATED TISSUE) Journal of Medicinal Chemistry. Vol. 17, Pg. 1040, 1974.