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Substance Name: 1H-Azepinium, 1,1'-(2,5-bis(4-ethoxybenzoyl)-1,6-hexanediyl)bis(hexahydro-1-methyl-, diiodide
RN: 88233-59-4
InChIKey: CYSZVQZDJVQQRT-UHFFFAOYSA-L

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C38-H58-N2-O4.2I

Molecular Weight

  • 860.6862
 
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Names and Synonyms

Synonym

  • 1,1'-(2,5-Bis(4-ethoxybenzoyl)-1,6-hexanediyl)bis(hexahydro-1-methyl-1H-azepinium iodide)

Systematic Name

  • 1H-Azepinium, 1,1'-(2,5-bis(4-ethoxybenzoyl)-1,6-hexanediyl)bis(hexahydro-1-methyl-, diiodide

Registry Numbers

CAS Registry Number

  • 88233-59-4

System Generated Number

  • 0088233594

Molecular Formulas

Molecular Formula

  • C38-H58-N2-O4.2I

Molecular Formula Fragments

  • C38-H58-N2-O4
  • COMPONENT
  • I

Structure Descriptors

InChI

1S/C38H58N2O4.2HI/c1-5-43-35-21-17-31(18-22-35)37(41)33(29-39(3)25-11-7-8-12-26-39)15-16-34(30-40(4)27-13-9-10-14-28-40)38(42)32-19-23-36(24-20-32)44-6-2;;/h17-24,33-34H,5-16,25-30H2,1-4H3;2*1H/q+2;;/p-2

InChIKey

CYSZVQZDJVQQRT-UHFFFAOYSA-L

Smiles

[N+]1(CCCCCC1)(CC(C(=O)c1ccc(cc1)OCC)CCC(C[N+]1(CCCCCC1)C)C(=O)c1ccc(cc1)OCC)C.[I-].[I-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 32mg/kg (32mg/kg)   Pharmaceutical Chemistry Journal Vol. 17, Pg. 731, 1983.