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Substance Name: 4,6-Isoquinolinediol, 1,2,3,4-tetrahydro-1-(4-hydroxy-3-methoxyphenyl)-, hexanedioate, hydrate (4:2:1)
RN: 79677-09-1
InChIKey: QQEDQRQKXRZEAN-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C16-H17-N-O4.1/2C6-H10-O4.1/4H2-O

Molecular Weight

  • 433.454
 
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Names and Synonyms

Synonym

  • 1,2,3,4-Tetrahydro-1-(4-hydroxy-3-methoxyphenyl)-4,6-isoquinolinediol hexanedioate H2O (4:2:1)

Systematic Name

  • 4,6-Isoquinolinediol, 1,2,3,4-tetrahydro-1-(4-hydroxy-3-methoxyphenyl)-, hexanedioate, hydrate (4:2:1)

Registry Numbers

CAS Registry Number

  • 79677-09-1

System Generated Number

  • 0079677091

Molecular Formulas

Molecular Formula

  • C16-H17-N-O4.1/2C6-H10-O4.1/4H2-O

Molecular Formula Fragments

  • C16-H17-N-O4
  • C6-H10-O4
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C16H17NO4.C6H10O4/c1-21-15-6-9(2-5-13(15)19)16-11-4-3-10(18)7-12(11)14(20)8-17-16;7-5(8)3-1-2-4-6(9)10/h2-7,14,16-20H,8H2,1H3;1-4H2,(H,7,8)(H,9,10)

InChIKey

QQEDQRQKXRZEAN-UHFFFAOYSA-N

Smiles

c12[C@@H](c3cc(OC)c(O)cc3)[NH2+]C[C@@H](c1cc(O)cc2)O.C(CCC(=O)[O-])CC(O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 1gm/kg (1000mg/kg)   Pharmaceutical Chemistry Journal Vol. 18, Pg. 262, 1984.