RefChem:317869

(9R,10S,13S,14R,16S,18S)-4-bromo-13-ethyl-15-(2-hydroxy-3-piperidin-1-ylpropyl)-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-triene-14,18-diol;(2R,3R)-2,3-dihydroxybutanedioic acid;(2R,3R)-2,3,4-trihydroxy-4-oxobutanoate

Also Known As: N(sub b)-(2-Hydroxy-3-(1-piperidinyl)propyl)-10-bromosandwicinium bishydrogen tartrate|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)

Molecular Formula	C36H52BrN3O15
Molecular Weight	845.2582 g/mol
LogP	-2.9013
Topological Polar Surface Area	300.12 Ų
Hydrogen Bond Donors	10
Hydrogen Bond Acceptors	14
Rotatable Bonds	11
Exact Mass	845.2582
Monoisotopic Mass	845.2582
Heavy Atoms	55
Complexity	1543.5265

Chemical Identifiers

CAS Number	78744-69-1
SMILES	CC[C@@H]1[C@H]([N+]2([C@H]3CC1C4[C@@H]2CC5([C@H]3N(C6=C5C=C(C=C6)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