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Substance Name: Pyridinium, 3,3'-(bicyclo(2.2.2)octane-1,4-diylbis(carbonylimino-4,1-phenylenecarbonylimino))bis(1-ethyl-, salt with 4-methylbenzenesulfonic acid (1:2)
RN: 60172-13-6
InChIKey: GHMVHOVQZASIBQ-UHFFFAOYSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Mutation Data

Molecular Formula

  • C38-H42-N6-O4.2C7-H7-O3-S

Molecular Weight

  • 989.1784
 
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Names and Synonyms

  • Pyridinium, 3,3'-(bicyclo(2.2.2)octane-1,4-diylbis(carbonylimino-4,1-phenylenecarbonylimino))bis(1-ethyl-, salt with 4-methylbenzenesulfonic acid (1:2)

Registry Numbers

CAS Registry Number

  • 60172-13-6

System Generated Number

  • 0060172136

Molecular Formulas

Molecular Formula

  • C38-H42-N6-O4.2C7-H7-O3-S

Molecular Formula Fragments

  • C38-H42-N6-O4
  • C7-H7-O3-S
  • COMPONENT

Structure Descriptors

InChI

1S/C38H40N6O4.2C7H8O3S/c1-3-43-23-13-31(14-24-43)39-33(45)27-5-9-29(10-6-27)41-35(47)37-17-20-38(21-18-37,22-19-37)36(48)42-30-11-7-28(8-12-30)34(46)40-32-15-25-44(4-2)26-16-32;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-16,23-26H,3-4,17-22H2,1-2H3,(H2,41,42,45,46,47,48);2*2-5H,1H3,(H,8,9,10)

InChIKey

GHMVHOVQZASIBQ-UHFFFAOYSA-N

Smiles

CC[n+]1ccc(cc1)NC(=O)c2ccc(cc2)NC(=O)C34CCC(CC3)(CC4)C(=O)Nc5ccc(cc5)C(=O)Nc6cc[n+](cc6)CC.Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD10 intraperitoneal 27mg/kg (27mg/kg)   Journal of Medicinal Chemistry. Vol. 22, Pg. 134, 1979.