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Substance Name: Phenol, 3-(3-neopentyl-1-pentyl-3-pyrrolidinyl)-, citrate, hemihydrate
RN: 64047-78-5
InChIKey: QEDZZDIPGCOCNO-UHFFFAOYSA-N

Molecular Formula

  • C20-H33-N-O.C6-H8-O7.1/2H2-O

Molecular Weight

  • 1009.23
 
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Names and Synonyms

Synonyms

  • 3-(3-Neopentyl-1-pentyl-3-pyrrolidinyl)phenol citrate hemihydrate
  • Pyrrolidine, 3-(m-hydroxyphenyl)-3-neopentyl-1-pentyl-, citrate, hemihydrate

Systematic Name

  • Phenol, 3-(3-neopentyl-1-pentyl-3-pyrrolidinyl)-, citrate, hemihydrate

Registry Numbers

CAS Registry Number

  • 64047-78-5

System Generated Number

  • 0064047785

Molecular Formulas

Molecular Formula

  • C20-H33-N-O.C6-H8-O7.1/2H2-O

Molecular Formula Fragments

  • C20-H33-N-O
  • C6-H8-O7
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/2C20H33NO.2C6H8O7.H2O/c2*1-5-6-7-12-21-13-11-20(16-21,15-19(2,3)4)17-9-8-10-18(22)14-17;2*7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*8-10,14,22H,5-7,11-13,15-16H2,1-4H3;2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2

InChIKey

QEDZZDIPGCOCNO-UHFFFAOYSA-N

Smiles

c1([C@@]2(C[N@@](CC2)CCCCC)CC(C)(C)C)cc(ccc1)O.C(CC(O)=O)(C(=O)O)(CC(=O)O)O.O.c1(cc(O)ccc1)[C@@]1(CC[N@@](CCCCC)C1)CC(C)(C)C.C(CC(=O)O)(C(O)=O)(CC(O)=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intraperitoneal 146mg/kg (146mg/kg)   Journal of Medicinal Chemistry. Vol. 15, Pg. 687, 1972.