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Fentonium (bromide)

CAT: 0804-HY-122520-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-122520-01Size:5 mg
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Description
Fentonium bromide is an anti-ulcerogenic, anticholinergic and antispasmodic agent. Fentonium bromide can be used in the research of neurological conditions, such as unstable bladder[1][2].
CAS Number
5868-06-4
UNSPSC
12352005
Target
MAChR
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/fentonium-bromide.html
Purity
98.75
Solubility
DMSO : 130 mg/mL (ultrasonic)
Smiles
O=C(C1=CC=C(C2=CC=CC=C2)C=C1)C[N+](C(CC3)CC4OC(C(C5=CC=CC=C5)CO)=O)(C3C4)C.[Br-]
Molecular Formula
C31H34BrNO4
Molecular Weight
564.51
References & Citations
[1]M Impicciatore, et al. Inhibitory effect of fentonium on gastric acid secretion in different laboratory animals. Farmaco Sci. 1977 Jul;32 (7) :482-9. |[2]Milani R, et al. A double-blind trial of fentonium bromide in the treatment of incontinent unstable bladder. Int J Clin Pharmacol Ther Toxicol. 1986 Aug;24 (8) :421-4.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Fentonium bromide

See also: Fentonium Bromide (annotation moved to).

CAS Number5868-06-4
PubChem CID71534
IUPAC Name[8-methyl-8-[2-oxo-2-(4-phenylphenyl)ethyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide
Molecular FormulaC31H34BrNO4
Molecular Weight564.5
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity734
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-]
InChI
InChI=1S/C31H34NO4.BrH/c1-32(20-30(34)25-14-12-23(13-15-25)22-8-4-2-5-9-22)26-16-17-27(32)19-28(18-26)36-31(35)29(21-33)24-10-6-3-7-11-24;/h2-15,26-29,33H,16-21H2,1H3;1H/q+1;/p-1
InChIKey
MPLNGQBULSHWQW-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Fentonium bromide
CAS: 5868-06-4
CID: 71534
Formula: C31H34BrNO4
MW: 564.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight564.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass563.16712
Monoisotopic Mass563.16712
Topological Polar Surface Area63.6 Ų
Heavy Atom Count37
Formal Charge0
Complexity734
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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