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Substance Name: Phenol, 3-(3-isobutyl-1-isopentyl-3-pyrrolidinyl)-, citrate, hemihydrate
RN: 37627-62-6
InChIKey: RAUIJPUIOMACDC-UHFFFAOYSA-N

Molecular Formula

  • C19-H31-N-O.C6-H8-O7.1/2H2-O

Molecular Weight

  • 481.5821
 
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Names and Synonyms

Synonyms

  • 3-(3-Isobutyl-1-isopentyl-3-pyrrolidinyl)phenol citrate
  • Pyrrolidine, 3-(m-hydroxyphenyl)-3-isobutyl-1-isopentyl-, citrate

Systematic Name

  • Phenol, 3-(3-isobutyl-1-isopentyl-3-pyrrolidinyl)-, citrate, hemihydrate

Registry Numbers

CAS Registry Number

  • 37627-62-6

System Generated Number

  • 0037627626

Molecular Formulas

Molecular Formula

  • C19-H31-N-O.C6-H8-O7.1/2H2-O

Molecular Formula Fragments

  • C19-H31-N-O
  • C6-H8-O7
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C19H31NO.C6H8O7/c1-15(2)8-10-20-11-9-19(14-20,13-16(3)4)17-6-5-7-18(21)12-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,12,15-16,21H,8-11,13-14H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

InChIKey

RAUIJPUIOMACDC-UHFFFAOYSA-N

Smiles

CC(C)CCN1CCC(C1)(CC(C)C)c2cccc(c2)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intraperitoneal 122mg/kg (122mg/kg)   Journal of Medicinal Chemistry. Vol. 15, Pg. 687, 1972.