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Substance Name: Acetophenone, 3'-(butoxymethyl)-4'-(3-(tert-butylamino)-2-hydroxypropoxy)-, fumarate (2:1)
RN: 104450-05-7
InChIKey: HQDGZBFIMKAARK-WXXKFALUSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C20-H33-N-O4.1/2C4-H4-O4

Molecular Weight

  • 819.039
 
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Names and Synonyms

Synonyms

  • 3'-(Butoxymethyl)-4'-(3-(tert-butylamino)-2-hydroxypropoxy)acetophenone fumarate (2:1)
  • Ethanone, 1-(3-(butoxymethyl)-4-(3-(t-butylamino)-2-hydroxypropoxy)phenyl)-, fumarate (2:1)

Systematic Name

  • Acetophenone, 3'-(butoxymethyl)-4'-(3-(tert-butylamino)-2-hydroxypropoxy)-, fumarate (2:1)

Registry Numbers

CAS Registry Number

  • 104450-05-7

System Generated Number

  • 0104450057

Molecular Formulas

Molecular Formula

  • C20-H33-N-O4.1/2C4-H4-O4

Molecular Formula Fragments

  • C20-H33-N-O4
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/2C20H33NO4.C4H4O4/c2*1-6-7-10-24-13-17-11-16(15(2)22)8-9-19(17)25-14-18(23)12-21-20(3,4)5;5-3(6)1-2-4(7)8/h2*8-9,11,18,21,23H,6-7,10,12-14H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+

InChIKey

HQDGZBFIMKAARK-WXXKFALUSA-N

Smiles

CCCCOCc1cc(ccc1OCC(CNC(C)(C)C)O)C(=O)C.CCCCOCc1cc(ccc1OCC(CNC(C)(C)C)O)C(=O)C.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 200mg/kg (200mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 50, Pg. 2289, 1985.