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Benzopyrronium bromide

CAT: 0931-T30409-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T30409-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
13696-15-6
Target
Others
Related Pathways
Others
Bioactivity
Benzopyrronium bromide is a biochemical.
Smiles
[Br-].O=C(OC1CC[N+](C)(C)C1)C(O)(C=2C=CC=CC2)C=3C=CC=CC3
Molecular Formula
C20H24BrNO3
Molecular Weight
406.31
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Benzopyrronium Bromide
CAS Number13696-15-6
PubChem CID71860
IUPAC Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide
Molecular FormulaC20H24BrNO3
Molecular Weight406.3
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity418
SMILES
C[N+]1(CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C.[Br-]
InChI
InChI=1S/C20H24NO3.BrH/c1-21(2)14-13-18(15-21)24-19(22)20(23,16-9-5-3-6-10-16)17-11-7-4-8-12-17;/h3-12,18,23H,13-15H2,1-2H3;1H/q+1;/p-1
InChIKey
GXDDWKSWODZCSV-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Benzopyrronium Bromide
CAS: 13696-15-6
CID: 71860
Formula: C20H24BrNO3
MW: 406.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass405.09396
Monoisotopic Mass405.09396
Topological Polar Surface Area46.5 Ų
Heavy Atom Count25
Formal Charge0
Complexity418
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
GTR19195426-01Benzopyrronium bromide
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