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Substance Name: Terephthalic acid, bis(1-methyl-4-phenyl-4-piperidylmethyl) ester, dihydrochloride, hydrate
RN: 102339-08-2
InChIKey: ARWXROBOQIVQFD-UHFFFAOYSA-N

Molecular Formula

  • C34-H40-N2-O4.2Cl-H.H2-O

Molecular Weight

  • 631.6366
 
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Names and Synonyms

Synonym

  • 1-Methyl-4-phenyl-4-hydroxymethylpiperidine bis-terephthalate dihydrochloride hydrate

Systematic Name

  • Terephthalic acid, bis(1-methyl-4-phenyl-4-piperidylmethyl) ester, dihydrochloride, hydrate

Registry Numbers

CAS Registry Number

  • 102339-08-2

System Generated Number

  • 0102339082

Molecular Formulas

Molecular Formula

  • C34-H40-N2-O4.2Cl-H.H2-O

Molecular Formula Fragments

  • C34-H40-N2-O4
  • Cl-H
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C34H40N2O4.2ClH.H2O/c1-25(33(17-21-35-22-18-33)29-9-5-3-6-10-29)39-31(37)27-13-15-28(16-14-27)32(38)40-26(2)34(19-23-36-24-20-34)30-11-7-4-8-12-30;;;/h3-16,25-26,35-36H,17-24H2,1-2H3;2*1H;1H2

InChIKey

ARWXROBOQIVQFD-UHFFFAOYSA-N

Smiles

CC(C1(CCNCC1)c2ccccc2)OC(=O)c3ccc(cc3)C(=O)OC(C)C4(CCNCC4)c5ccccc5.O.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 71mg/kg (71mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#12364,