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Substance Name: Ajmalanium, 10-bromo-17,21-dihydroxy-4-(2-hydroxy-3-(1-piperidinyl)-propyl)-, (17S,21-alpha)-,salt with (R-(R*,R*))-2,3-dihydroxybutanedioic acid, (R-(R*,R*))-2,3-dihydroxybutanedioate(salt) (1:1:1)
RN: 78744-69-1
InChIKey: YBFWAPSFASEGOH-JDVCXVBCSA-M

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C28-H41-Br-N3-O3.C4-H6-O6.C4-H5-O6

Molecular Weight

  • 846.7168
 
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Names and Synonyms

Synonym

  • N(sub b)-(2-Hydroxy-3-(1-piperidinyl)propyl)-10-bromosandwicinium bishydrogen tartrate

Systematic Name

  • Ajmalanium, 10-bromo-17,21-dihydroxy-4-(2-hydroxy-3-(1-piperidinyl)-propyl)-, (17S,21-alpha)-,salt with (R-(R*,R*))-2,3-dihydroxybutanedioic acid, (R-(R*,R*))-2,3-dihydroxybutanedioate(salt) (1:1:1)

Registry Numbers

CAS Registry Number

  • 78744-69-1

System Generated Number

  • 0078744691

Molecular Formulas

Molecular Formula

  • C28-H41-Br-N3-O3.C4-H6-O6.C4-H5-O6

Molecular Formula Fragments

  • C28-H41-Br-N3-O3
  • C4-H5-O6
  • C4-H6-O6
  • COMPONENT

Structure Descriptors

InChI

1S/C28H41BrN3O3.2C4H6O6/c1-3-18-19-12-22-25-28(20-11-16(29)7-8-21(20)30(25)2)13-23(24(19)26(28)34)32(22,27(18)35)15-17(33)14-31-9-5-4-6-10-31;2*5-1(3(7)8)2(6)4(9)10/h7-8,11,17-19,22-27,33-35H,3-6,9-10,12-15H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10)/q+1;;/p-1/t17?,18-,19?,22-,23-,24?,25-,26-,27+,28?,32?;2*1-,2-/m011/s1

InChIKey

YBFWAPSFASEGOH-JDVCXVBCSA-M

Smiles

CC[C@@H]1[C@H]([N+]2([C@H]3CC1C4[C@@H]2CC5([C@H]3N(c6c5cc(cc6)Br)C)[C@H]4O)CC(CN7CCCCC7)O)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 143mg/kg (143mg/kg)   United States Patent Document. Vol. #4552877,
mouse LD50 oral 1008mg/kg (1008mg/kg)   United States Patent Document. Vol. #4552877,