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Substance Name: Theophylline, 7-(3-(2-(2,6-dichlorophenyl)-3,3-dimethylguanidino)propyl)-, hydrochloride
RN: 85461-02-5
InChIKey: KMNMYKSBWFQQLV-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C19-H23-Cl2-N7-O2.Cl-H

Molecular Weight

  • 488.8046
 
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Names and Synonyms

Synonym

  • 7-(3-(2-(2,6-Dichlorophenyl)-3,3-dimethylguanidino)propyl)theophylline hydrochloride

Systematic Name

  • Theophylline, 7-(3-(2-(2,6-dichlorophenyl)-3,3-dimethylguanidino)propyl)-, hydrochloride

Registry Numbers

CAS Registry Number

  • 85461-02-5

System Generated Number

  • 0085461025

Molecular Formulas

Molecular Formula

  • C19-H23-Cl2-N7-O2.Cl-H

Molecular Formula Fragments

  • C19-H23-Cl2-N7-O2
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C19H23Cl2N7O2.ClH/c1-25(2)18(24-14-12(20)7-5-8-13(14)21)22-9-6-10-28-11-23-16-15(28)17(29)27(4)19(30)26(16)3;/h5,7-8,11H,6,9-10H2,1-4H3,(H,22,24);1H

InChIKey

KMNMYKSBWFQQLV-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCC/N=C(\Nc3c(cccc3Cl)Cl)/N(C)C.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 68mg/kg (68mg/kg)   Russian Pharmacology and Toxicology Vol. 46, Pg. 46, 1983.