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Substance Name: 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 4-(4-(methylthio)phenyl)-3-butenyl ester
RN: 102106-31-0
InChIKey: ZOUAHPQAIBNYAK-VMPITWQZSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C27-H28-N2-O6-S

Molecular Weight

  • 508.5922
 
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Names and Synonyms

  • 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 4-(4-(methylthio)phenyl)-3-butenyl ester

Registry Numbers

CAS Registry Number

  • 102106-31-0

System Generated Number

  • 0102106310

Structure Descriptors

InChI

1S/C27H28N2O6S/c1-17-23(26(30)34-3)25(20-9-7-10-21(16-20)29(32)33)24(18(2)28-17)27(31)35-15-6-5-8-19-11-13-22(36-4)14-12-19/h5,7-14,16,25,28H,6,15H2,1-4H3/b8-5+

InChIKey

ZOUAHPQAIBNYAK-VMPITWQZSA-N

Smiles

CC1=C(C(C(=C(N1)C)C(=O)OCC/C=C/c2ccc(cc2)SC)c3cccc(c3)[N+](=O)[O-])C(=O)OC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 50mg/kg (50mg/kg)   United States Patent Document. Vol. #4672068,