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Substance Name: 1H-Azepinium, hexahydro-1-(5-1H-hexahydroazepino-2,4-pentadienylidene)-, pamoate, dihydrate
RN: 64092-14-4
InChIKey: MXAZVIZJOJQEGQ-UHFFFAOYSA-L

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C34-H58-N4.C23-H14-O6.2H2-O

Molecular Weight

  • 945.247
 
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Names and Synonyms

Synonym

  • 1-(5-Hexamethyleneimino-2,4-pentadienylidene)hexamethyleniminium pamoate dihydrate

Systematic Name

  • 1H-Azepinium, hexahydro-1-(5-1H-hexahydroazepino-2,4-pentadienylidene)-, pamoate, dihydrate

Registry Numbers

CAS Registry Number

  • 64092-14-4

System Generated Number

  • 0064092144

Molecular Formulas

Molecular Formula

  • C34-H58-N4.C23-H14-O6.2H2-O

Molecular Formula Fragments

  • C23-H14-O6
  • C34-H58-N4
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C23H16O6.2C17H29N2.2H2O/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;2*1-2-7-13-18(12-6-1)16-10-5-11-17-19-14-8-3-4-9-15-19;;/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*5,10-11,16-17H,1-4,6-9,12-15H2;2*1H2/q;2*+1;;/p-2

InChIKey

MXAZVIZJOJQEGQ-UHFFFAOYSA-L

Smiles

[N+]1(=C/C=C/C=C/N2CCCCCC2)\CCCCCC1.c1ccc2c(c1)cc(C([O-])=O)c(O)c2Cc1c2c(cc(C([O-])=O)c1O)cccc2.O.[N+]1(=C/C=C/C=C/N2CCCCCC2)\CCCCCC1.O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 300mg/kg (300mg/kg)   Journal of Medicinal Chemistry. Vol. 12, Pg. 806, 1969.
mouse LD50 oral > 1gm/kg (1000mg/kg)   Journal of Medicinal Chemistry. Vol. 12, Pg. 806, 1969.