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Substance Name: Acetophenone, 4'-(3-(tert-butylamino)-2-hydroxypropoxy)-3'-((pentyloxy)methyl)-, fumarate (2:1)
RN: 104450-44-4
InChIKey: SGHBECDXCPXHNH-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

  • 4'-(3-(tert-Butylamino)-2-hydroxypropoxy)-3'-((pentyloxy)methyl)acetophenone fumarate (2:1)

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 104450-44-4

System Generated Number

  • 0104450444

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

InChIKey

SGHBECDXCPXHNH-WXXKFALUSA-N

Smiles

CCCCCOCc1cc(ccc1OCC(CNC(C)(C)C)O)C(=O)C.CCCCCOCc1cc(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 300mg/kg (300mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 50, Pg. 2289, 1985.