4,4'-((2beta,3alpha,5alpha,16beta,17beta)-3,17-Bis(acetyloxy)androstane-2,16-diyl)bis(1,1-dimethyl-piperazinium) dibromide CAS NO.52212-02-9

Details:

Identification and Related Records
【Name】
Pipecuronium bromide
【CAS Registry number】
52212-02-9
【Synonyms】
Pipecuronium bromide (USAN)
RGH 1106
Arduan (TN)
Piperazinium,4,4'-[(2a,3R,5R,16a,17a)-3,17-bis- (acetyloxy)androstane-2,16-diyl]bis[1,1- dimethyl-,dibromide
Arduan
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-2,16-bis(4,4-dimethyl-2,3,5,6-tetrahydropyrazin-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide
4,4'-[(2β,3α,5α,16β,17β)-3,17-bis(acetoxy)androstane-2,16-diyl]bis[1,1-dimethylpiperazinium] dibromide
RGH-1106
4,4'-((2beta,3alpha,5alpha,16beta,17beta)-3,17-Bis(acetyloxy)androstane-2,16-diyl)bis(1,1-dimethyl-piperazinium) dibromide
【EINECS(EC#)】
257-740-4
【Molecular Formula】
C35H62Br2N4O4 (Products with the same molecular formula)
【Molecular Weight】
762.7
【Inchi】
InChI=1/C35H62N4O4.2BrH/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36;;/h26-33H,9-23H2,1-8H3;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1
【Canonical SMILES】
CC(=O)OC1CC2CCC3C(C2(CC1N4CC[N+](CC4)(C)C)C)CCC5(C3CC(C5OC(=O)C)N6CC[N+](CC6)(C)C)C.[Br-].[Br-]
【Isomers smiles】
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CC[N+](CC4)(C)C)C)
CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)N6CC[N+](CC6)(C)C)C.[Br-].[Br-]
【MOL File】
52212-02-9.mol
Chemical and Physical Properties
【Appearance】
powder
【Melting Point】
262-264 °C
【Computed Properties】
Molecular Weight:762.69918 [g/mol]
Molecular Formula:C35H62Br2N4O4
H-Bond Donor:0
H-Bond Acceptor:8
Rotatable Bond Count:6
Exact Mass:762.311735
MonoIsotopic Mass:760.313782
Topological Polar Surface Area:59.1
Heavy Atom Count:45
Formal Charge:0
Complexity:1060
Isotope Atom Count:0
Defined Atom Stereocenter Count:10
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:3