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Chemical structure of Tiotropium bromide monohydrate

GC71660

Tiotropium bromide monohydrate

Also known as [(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide;hydrate

Tiotropium bromide monohydrate is an anticholinergic and bronchodilator and a muscarinic receptor antagonist

ChemicalCAS411207-31-3MW490.43FormulaC19H24BrNO5S2
CAS number
411207-31-3
Molecular weight
490.43
Formula
C19H24BrNO5S2
Solubility
DMSO ： 100 mg/mL (203·90 mM; ultrasonic and warming and heat to 60°C; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)
InChIKey
MQLXPRBEAHBZTK-KFEMZTBUSA-M
Catalogue number
GC71660
Brand
GLPBIO
Computed properties PubChem CID 11431811 · TPSA 117 Ų · H-bond donors 2 · H-bond acceptors 8
TPSA
117 Ų
H-bond donors
2
H-bond acceptors
8
Rotatable bonds
5
Heavy atoms
28

SMILES C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.O.[Br-]

Computed descriptors from PubChem (CID 11431811), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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