Di-desacetyl Pipecuronium Bromide

Analyte Name

Di-desacetyl Pipecuronium Bromide

CAS Number

74133-45-2

Molecular Formula

C31 H58 N4 O2 . 2Br

Molecular Weight

676.292652336

Accurate Mass

678.6258

SMILES

C[C@@]12[C@](C[C@H](N3CC[N+](C)(CC3)C)[C@@H]2O)([H])[C@@]4([H])[C@@](CC1)([H])[C@@]5([C@@](C[C@@H]([C@@H](N6CC[N+](C)(CC6)C)C5)O)([H])CC4)C.[Br-].[Br-]

InChI

InChI=1S/C31H58N4O2.2BrH/c1-30-10-9-24-23(25(30)20-26(29(30)37)32-11-15-34(3,4)16-12-32)8-7-22-19-28(36)27(21-31(22,24)2)33-13-17-35(5,6)18-14-33;;/h22-29,36-37H,7-21H2,1-6H3;2*1H/q+2;;/p-2/t22-,23+,24-,25-,26-,27-,28-,29-,30-,31-;;/m0../s1

IUPAC

(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-2,16-bis(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;dibromide

Country of Origin

CANADA

Product Format

Neat