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Substance Name: 1H-Azepinium, 1,1'-(2,5-bis(4-butoxybenzoyl)-1,6-hexanediyl)bis(hexahydro-1-methyl-, diiodide
RN: 88233-61-8
InChIKey: GVNZEZLOQRLJDN-UHFFFAOYSA-L

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C42-H66-N2-O4.2I

Molecular Weight

  • 916.7934
 
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Names and Synonyms

Synonym

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

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 88233-61-8

System Generated Number

  • 0088233618

Molecular Formulas

Molecular Formula

  • C42-H66-N2-O4.2I

Molecular Formula Fragments

  • C42-H66-N2-O4
  • COMPONENT
  • I

Structure Descriptors

InChI

1S/C42H66N2O4.2HI/c1-5-7-31-47-39-23-19-35(20-24-39)41(45)37(33-43(3)27-13-9-10-14-28-43)17-18-38(34-44(4)29-15-11-12-16-30-44)42(46)36-21-25-40(26-22-36)48-32-8-6-2;;/h19-26,37-38H,5-18,27-34H2,1-4H3;2*1H/q+2;;/p-2

InChIKey

GVNZEZLOQRLJDN-UHFFFAOYSA-L

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 30mg/kg (30mg/kg)   Pharmaceutical Chemistry Journal Vol. 17, Pg. 731, 1983.