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Substance Name: Pyridinium, 1-propyl-3-(p-(p-((p-((1-propylpyridinum-3-yl)carbamoyl)phenyl)carbamoyl)cinnamamido)benzamido)-, di-p-toluenesulfonate
RN: 19060-44-7
InChIKey: KKVSBQLNJVBHMZ-QLVZFOIYSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Mutation Data

Molecular Formula

  • C40-H40-N6-O4.2C7-H7-O3-S

Molecular Weight

  • 1011.18
 
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Names and Synonyms

  • Pyridinium, 1-propyl-3-(p-(p-((p-((1-propylpyridinum-3-yl)carbamoyl)phenyl)carbamoyl)cinnamamido)benzamido)-, di-p-toluenesulfonate

Registry Numbers

CAS Registry Number

  • 19060-44-7

System Generated Number

  • 0019060447

Molecular Formulas

Molecular Formula

  • C40-H40-N6-O4.2C7-H7-O3-S

Molecular Formula Fragments

  • C40-H40-N6-O4
  • C7-H7-O3-S
  • COMPONENT

Structure Descriptors

InChI

1S/C40H38N6O4.2C7H8O3S/c1-3-23-45-25-5-7-35(27-45)43-39(49)31-14-18-33(19-15-31)41-37(47)22-11-29-9-12-30(13-10-29)38(48)42-34-20-16-32(17-21-34)40(50)44-36-8-6-26-46(28-36)24-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-22,25-28H,3-4,23-24H2,1-2H3,(H2-2,41,42,43,44,47,48,49,50);2*2-5H,1H3,(H,8,9,10)/b22-11+;;

InChIKey

KKVSBQLNJVBHMZ-QLVZFOIYSA-N

Smiles

c1(ccc(C)cc1)S(=O)(=O)[O-].c1c(ccc[n+]1CCC)NC(c1ccc(cc1)NC(\C=C\c1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)Nc1c[n+](ccc1)CCC)=O)=O.c1(ccc(cc1)C)S(=O)(=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD10 intraperitoneal 46mg/kg (46mg/kg)   Journal of Medicinal Chemistry. Vol. 22, Pg. 134, 1979.