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Pipecuronium bromide

CAT: 0013-GTR19205116-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205116-02Size:5 mg
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Description
Pipecuronium bromide
CAS Number
52212-02-9
Product Name Alternative
NAChR, RGH-1106
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Purity
>99.99% (May vary between batches)
Solubility
H2O:80 mg/mL (104.89 mM) ; DMSO:120 mg/mL (157.34 mM)
Smiles
C[C@@]12[C@] (C[C@H] (N3CC[N+] (C) (CC3) C) [C@@H]2OC (C) =O) ([H]) [C@@]4 ([H]) [C@@] (CC1) ([H]) [C@@]5 ([C@@] (C[C@@H] ([C@@H] (N6CC[N+] (C) (CC6) C) C5) OC (C) =O) ([H]) CC4) C.[Br-].[Br-]
Molecular Formula
C35H62Br2N4O4
Molecular Weight
762.7
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Pipecuronium Bromide

Pipecuronium bromide is a steroid ester.

CAS Number52212-02-9
PubChem CID65332
IUPAC Name[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-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]phenanthren-3-yl] acetate dibromide
Molecular FormulaC35H62Br2N4O4
Molecular Weight762.7
Topological Polar Surface Area59.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count45
Formal Charge0
Complexity1060
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-]
InChI
InChI=1S/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
InChIKey
TXWBOBJCRVVBJF-YTGGZNJNSA-L
Chemical Structure
2D Structure
2D structure of Pipecuronium Bromide
CAS: 52212-02-9
CID: 65332
Formula: C35H62Br2N4O4
MW: 762.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight762.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass762.31173
Monoisotopic Mass760.31378
Topological Polar Surface Area59.1 Ų
Heavy Atom Count45
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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