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Chemical structure of Fentonium bromide

GC75027

Fentonium bromide

Also known as [8-methyl-8-[2-oxo-2-(4-phenylphenyl)ethyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide

Fentonium bromide is an anti-ulcerogenic, anticholinergic and antispasmodic agent

ChemicalCAS5868-06-4MW564.51FormulaC31H34BrNO4
CAS number
5868-06-4
Molecular weight
564.51
Formula
C31H34BrNO4
Solubility
DMSO: 130 mg/mL (230·29 mM; Need ultrasonic)
InChIKey
MPLNGQBULSHWQW-UHFFFAOYSA-M
Catalogue number
GC75027
Brand
GLPBIO
Computed properties PubChem CID 71534 · TPSA 63.6 Ų · H-bond donors 1 · H-bond acceptors 5
TPSA
63.6 Ų
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
9
Heavy atoms
37

SMILES C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)CC(=O)C4=CC=C(C=C4)C5=CC=CC=C5.[Br-]

Computed descriptors from PubChem (CID 71534), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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