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Otilonium (bromide)

CAT: 0804-HY-B0499A-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-B0499A-04Size:50 mg
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Description
Otilonium bromide (OB) is an orally active mAChR inhibitor and smooth muscle relaxant which can interfere with the mobilization of calcium in intestinal smooth muscle, OB can be used for research of irritable bowel syndrome[1][2][3].
CAS Number
26095-59-0
Product Name Alternative
Octylonium bromide; SP63
UNSPSC
12352005
Hazard Statement
H315, H319, H335
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/Otilonium-bromide.html
Concentration
10mM
Purity
99.69
Solubility
DMSO : 50 mg/mL (ultrasonic) |H2O : ≥ 100 mg/mL
Smiles
O=C(OCC[N+](CC)(CC)C)C1=CC=C(NC(C2=CC=CC=C2OCCCCCCCC)=O)C=C1.[Br-]
Molecular Formula
C29H43BrN2O4
Molecular Weight
563.57
Precautions
H315, H319, H335
References & Citations
[1]Battaglia, G., et al., Otilonium bromide in irritable bowel syndrome: a double-blind, placebo-controlled, 15-week study. Aliment Pharmacol Ther, 1998. 12 (10) : p. 1003-10.|[2]Gandia, L., et al., Otilonium: a potent blocker of neuronal nicotinic ACh receptors in bovine chromaffin cells. Br J Pharmacol, 1996. 117 (3) : p. 463-470.|[3]Lindqvist S, et al. The colon-selective spasmolytic otilonium bromide inhibits muscarinic M (3) receptor-coupled calcium signals in isolated human colonic crypts. Br J Pharmacol. 2002 Dec;137 (7) :1134-42.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
Launched

Chemical Information

Otilonium Bromide
CAS Number26095-59-0
PubChem CID72092
IUPAC Namediethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide
Molecular FormulaC29H43BrN2O4
Molecular Weight563.6
Topological Polar Surface Area64.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count17
Heavy Atom Count36
Formal Charge0
Complexity599
SMILES
CCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCC[N+](C)(CC)CC.[Br-]
InChI
InChI=1S/C29H42N2O4.BrH/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3;/h12-13,15-20H,5-11,14,21-23H2,1-4H3;1H
InChIKey
VWZPIJGXYWHBOW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Otilonium Bromide
CAS: 26095-59-0
CID: 72092
Formula: C29H43BrN2O4
MW: 563.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight563.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count17
Exact Mass562.24062
Monoisotopic Mass562.24062
Topological Polar Surface Area64.6 Ų
Heavy Atom Count36
Formal Charge0
Complexity599
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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