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Methylbenactyzium Bromide

CAT: 0931-T6744-01Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0931-T6744-01Size:1 mL - 10 mM (in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3166-62-9
Target
AChR
Related Pathways
Neuroscience
Purity
0.9963
Bioactivity
Methylbenactyzium Bromide (Semulgin) is an anticonvulsant that is the active metabolite of trimethadione.
Smiles
O=C(OCC[N+](CC)(CC)C)C(C1=CC=CC=C1)(O)C2=CC=CC=C2.[Br-]
Molecular Formula
C21H28BrNO3
Molecular Weight
422.36
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ethanaminium, N,N-diethyl-2-((2-hydroxy-2,2-diphenylacetyl)oxy)-N-methyl-, bromide (1:1)

Methylbenactyzium bromide is a diarylmethane.

CAS Number3166-62-9
PubChem CID18493
IUPAC Namediethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-methylazanium bromide
Molecular FormulaC21H28BrNO3
Molecular Weight422.4
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count26
Formal Charge0
Complexity389
SMILES
CC[N+](C)(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]
InChI
InChI=1S/C21H28NO3.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;/h6-15,24H,4-5,16-17H2,1-3H3;1H/q+1;/p-1
InChIKey
DKMVJQCQTCLYIF-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Ethanaminium, N,N-diethyl-2-((2-hydroxy-2,2-diphenylacetyl)oxy)-N-methyl-, bromide (1:1)
CAS: 3166-62-9
CID: 18493
Formula: C21H28BrNO3
MW: 422.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass421.12526
Monoisotopic Mass421.12526
Topological Polar Surface Area46.5 Ų
Heavy Atom Count26
Formal Charge0
Complexity389
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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Alternative Products

CatalogName
BUP15756-01Methylbenactyzium Bromide
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O5553-02Octylonium Bromide (Spasmonen. Otilonium Bromide)
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