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Substance Name: Acetophenone, 3'-((hexyloxy)methyl)-4'-(3-(isopropylamino)-2-hydroxypropoxy)-, fumarate (2:1)
RN: 104450-46-6
InChIKey: DHHZRJAEQNBZKP-WXXKFALUSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H35-N-O4.1/2C4-H4-O4

Molecular Weight

  • 847.0926
 
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Names and Synonyms

Synonym

  • 3'-((Hexyloxy)methyl)-4'-(3-(isopropylamino)-2-hydroxypropoxy)acetophenone fumarate (2:1)

Systematic Name

  • Acetophenone, 3'-((hexyloxy)methyl)-4'-(3-(isopropylamino)-2-hydroxypropoxy)-, fumarate (2:1)

Registry Numbers

CAS Registry Number

  • 104450-46-6

System Generated Number

  • 0104450466

Molecular Formulas

Molecular Formula

  • C21-H35-N-O4.1/2C4-H4-O4

Molecular Formula Fragments

  • C21-H35-N-O4
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/2C21H35NO4.C4H4O4/c2*1-5-6-7-8-11-25-14-19-12-18(17(4)23)9-10-21(19)26-15-20(24)13-22-16(2)3;5-3(6)1-2-4(7)8/h2*9-10,12,16,20,22,24H,5-8,11,13-15H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+

InChIKey

DHHZRJAEQNBZKP-WXXKFALUSA-N

Smiles

CCCCCCOCc1cc(ccc1OCC(CNC(C)C)O)C(=O)C.CCCCCCOCc1cc(ccc1OCC(CNC(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 300mg/kg (300mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 50, Pg. 2289, 1985.