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Substance Name: 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(2,3-dichlorophenyl)-2,6-dimethyl-, 2-((4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl)methylamino)-1-methylethyl 2-methylpropyl ester, hydrochloride, hydrate
RN: 102336-18-5
InChIKey: PWJWCIFQDHGLRV-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C39-H51-Cl2-N3-O6.x-Cl-H.H2-O

Molecular Weight

  • 783.2286
 
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Names and Synonyms

  • 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(2,3-dichlorophenyl)-2,6-dimethyl-, 2-((4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl)methylamino)-1-methylethyl 2-methylpropyl ester, hydrochloride, hydrate

Registry Numbers

CAS Registry Number

  • 102336-18-5

System Generated Number

  • 0102336185

Molecular Formulas

Molecular Formula

  • C39-H51-Cl2-N3-O6.x-Cl-H.H2-O

Molecular Formula Fragments

  • C39-H51-Cl2-N3-O6
  • Cl-H
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C39H51Cl2N3O6.ClH.H2O/c1-23(2)21-49-37(45)33-26(6)43-27(7)34(35(33)29-13-11-14-30(40)36(29)41)38(46)50-25(5)20-44(8)18-12-17-39(22-42,24(3)4)28-15-16-31(47-9)32(19-28)48-10;;/h11,13-16,19,23-25,35,43H,12,17-18,20-21H2,1-10H3;1H;1H2

InChIKey

PWJWCIFQDHGLRV-UHFFFAOYSA-N

Smiles

CC1=C(C(C(=C(N1)C)C(=O)OC(C)CN(C)CCCC(C#N)(c2ccc(c(c2)OC)OC)C(C)C)c3cccc(c3Cl)Cl)C(=O)OCC(C)C.O.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 3gm/kg (3000mg/kg)   United States Patent Document. Vol. #4634712,