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Substance Name: 1-Acridinol, 1,2,3,4-tetrahydro-9-((4,4-bis(3-fluorophenyl)butyl)amino)-, (E)-2-butenedioate (2:1) (salt)
RN: 104628-40-2
InChIKey: WWDZPUQPHLVEPF-WXXKFALUSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C29-H28-F2-N2-O.1/2C4-H4-O4

Molecular Weight

  • 1033.17
 
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Names and Synonyms

  • 1-Acridinol, 1,2,3,4-tetrahydro-9-((4,4-bis(3-fluorophenyl)butyl)amino)-, (E)-2-butenedioate (2:1) (salt)

Registry Numbers

CAS Registry Number

  • 104628-40-2

System Generated Number

  • 0104628402

Molecular Formulas

Molecular Formula

  • C29-H28-F2-N2-O.1/2C4-H4-O4

Molecular Formula Fragments

  • C29-H28-F2-N2-O
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/2C29H28F2N2O.C4H4O4/c2*30-21-9-3-7-19(17-21)23(20-8-4-10-22(31)18-20)12-6-16-32-29-24-11-1-2-13-25(24)33-26-14-5-15-27(34)28(26)29;5-3(6)1-2-4(7)8/h2*1-4,7-11,13,17-18,23,27,34H,5-6,12,14-16H2,(H,32,33);1-2H,(H,5,6)(H,7,8)/b;;2-1+

InChIKey

WWDZPUQPHLVEPF-WXXKFALUSA-N

Smiles

c1ccc2c(c1)c(c3c(n2)CCCC3O)NCCCC(c4cccc(c4)F)c5cccc(c5)F.c1ccc2c(c1)c(c3c(n2)CCCC3O)NCCCC(c4cccc(c4)F)c5cccc(c5)F.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intraperitoneal > 80mg/kg (80mg/kg)   Journal of Medicinal Chemistry. Vol. 32, Pg. 1805, 1989.