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Oxyphenonium bromide

CAT: 0024-sc-281114Size: 1 gDry Ice: NoHazardous: No
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CAT#:0024-sc-281114Size:1 g
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CAS Number
50-10-2

Chemical Information

Oxyphenonium Bromide

See also: Oxyphenonium (has active moiety).

CAS Number50-10-2
PubChem CID5748
IUPAC Name2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium bromide
Molecular FormulaC21H34BrNO3
Molecular Weight428.4
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count26
Formal Charge0
Complexity409
SMILES
CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.[Br-]
InChI
InChI=1S/C21H34NO3.BrH/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3;1H/q+1;/p-1
InChIKey
UKLQXHUGTKWPSR-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Oxyphenonium Bromide
CAS: 50-10-2
CID: 5748
Formula: C21H34BrNO3
MW: 428.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass427.17221
Monoisotopic Mass427.17221
Topological Polar Surface Area46.5 Ų
Heavy Atom Count26
Formal Charge0
Complexity409
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS3616585-01Oxyphenonium bromide
HY-B1719AOxyphenonium (bromide)
HY-B1719AROxyphenonium (bromide) (Standard)
TRC-O876968-100MGOxyphenonium betaromide
GTR19241605-01Oxyphenonium free base
29309654-500gHexadecyltrimethylammonium bromide (Cetyltrimethylammonium bromide)
CB0105Cetyldimethylethyl ammonium bromide (Ethylhexadecyldimethylammonium bromide)
AR-I03852-01Ipratropium Bromide Impurity 11 Bromide
AR-U01225-01Umeclidinium Bromide Impurity 6 Bromide
AR-R11297-01Rocuronium Bromide Impurity 7 Bromide

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