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Chemical structure of Quetiapine sulfoxide dihydrochloride

GC37057

Quetiapine sulfoxide dihydrochloride

Also known as 2-[2-[4-(11-oxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol;dihydrochloride

Quetiapine sulfoxide dihydrochloride (Quetiapine S-oxide dihydrochloride) is a main metabolite of Quetiapinem

ChemicalCAS329218-11-3MW472.43FormulaC21H27Cl2N3O3S
CAS number
329218-11-3
Molecular weight
472.43
Formula
C21H27Cl2N3O3S
Solubility
Water： 250 mg/mL (529·18 mM)
InChIKey
MPRQQJUQOLNAFP-UHFFFAOYSA-N
Catalogue number
GC37057
Brand
GLPBIO
Computed properties PubChem CID 45358163 · TPSA 94.1 Ų · H-bond donors 3 · H-bond acceptors 7
TPSA
94.1 Ų
H-bond donors
3
H-bond acceptors
7
Rotatable bonds
6
Heavy atoms
30

SMILES C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3S(=O)C4=CC=CC=C42.Cl.Cl

Computed descriptors from PubChem (CID 45358163), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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