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Substance Name: Ammonium, (3-hydroxy-4-(p-sulfophenylazo)phenyl)trimethyl-, sodium salt, benzenesulfonate, dimethylcarbamate (ester)
RN: 66967-97-3
InChIKey: XDMGSUMGCDAGRA-LLIZZRELSA-M

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C18-H22-N4-O5-S.C6-H5-O3-S.Na

Molecular Weight

  • 586.619
 
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Names and Synonyms

Synonym

  • Ro 2-1941

Systematic Name

  • Ammonium, (3-hydroxy-4-(p-sulfophenylazo)phenyl)trimethyl-, sodium salt, benzenesulfonate, dimethylcarbamate (ester)

Registry Numbers

CAS Registry Number

  • 66967-97-3

System Generated Number

  • 0066967973

Molecular Formulas

Molecular Formula

  • C18-H22-N4-O5-S.C6-H5-O3-S.Na

Molecular Formula Fragments

  • C18-H22-N4-O5-S
  • C6-H5-O3-S
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C18H22N4O5S.C6H6O3S.Na/c1-21(2)18(23)27-17-12-14(22(3,4)5)8-11-16(17)20-19-13-6-9-15(10-7-13)28(24,25)26;7-10(8,9)6-4-2-1-3-5-6;/h6-12H,1-5H3;1-5H,(H,7,8,9);/q;;+1/p-1/b20-19+;;

InChIKey

XDMGSUMGCDAGRA-LLIZZRELSA-M

Smiles

c1(c(ccc(c1)[N+](C)(C)C)\N=N\c1ccc(S(=O)(=O)[O-])cc1)OC(N(C)C)=O.c1(ccccc1)S(=O)(=O)[O-].[Na+]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 175mg/kg (175mg/kg)   Medicinal Chemistry, A Series of Reviews. Vol. 3, Pg. 308, 1956.