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Substance Name: SN 16814
RN: 60172-11-4
InChIKey: MLUISGDAOOPPDQ-UHFFFAOYSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Mutation Data

Molecular Formula

  • C36-H38-N6-O4.2C7-H7-O3-S

Molecular Weight

  • 961.125
 
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Names and Synonyms

Results Name

  • SN 16814

Synonym

  • SN 16814

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 60172-11-4

Other Registry Number

  • 68771-72-2

Related Registry Number

  • 60172-10-3 (Parent)

System Generated Number

  • 0060172114

Molecular Formulas

Molecular Formula

  • C36-H38-N6-O4.2C7-H7-O3-S

Molecular Formula Fragments

  • C36-H38-N6-O4
  • C7-H7-O3-S
  • COMPONENT

Structure Descriptors

InChI

1S/C36H36N6O4.2C7H8O3S/c1-41-21-3-5-29(23-41)37-31(43)25-7-11-27(12-8-25)39-33(45)35-15-18-36(19-16-35,20-17-35)34(46)40-28-13-9-26(10-14-28)32(44)38-30-6-4-22-42(2)24-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-14,21-24H,15-20H2,1-2H3,(H2-2,37,38,39,40,43,44,45,46);2*2-5H,1H3,(H,8,9,10)

InChIKey

MLUISGDAOOPPDQ-UHFFFAOYSA-N

Smiles

c1(ccc[n+](c1)C)NC(c1ccc(cc1)NC(=O)C12CCC(C(Nc3ccc(cc3)C(Nc3c[n+](ccc3)C)=O)=O)(CC1)CC2)=O.c1(ccc(cc1)C)S(=O)(=O)[O-].c1(ccc(cc1)C)S(=O)(=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD10 intraperitoneal 24mg/kg (24mg/kg)   Journal of Medicinal Chemistry. Vol. 22, Pg. 134, 1979.