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Bromotrimethylammoniumbimane Bromide

CAT: 0572-TRC-B688500-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B688500-50MGSize:50 mg
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CAS Number
71418-45-6
Hazard Statement
No Data Available
Smiles
[Br-].CC1=C(CBr)N2N(C1=O)C(=O)C(=C2C[N+](C)(C)C)C
Molecular Formula
C13 H19 Br N3 O2 . Br
Molecular Weight
409.12
InChI
InChI=1S/C13H19BrN3O2.BrH/c1-8-10(6-14)15-11(7-17(3,4)5)9(2)13(19)16(15)12(8)18;/h6-7H2,1-5H3;1H/q+1;/p-1
Additionnal Information
IUPAC name: [7-(bromomethyl)-2,6-dimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-1-yl]methyl-trimethylazanium;bromide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Bromotrimethylammoniumbimane Bromide
CAS Number71418-45-6
PubChem CID474473
IUPAC Name[7-(bromomethyl)-2,6-dimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-1-yl]methyl-trimethylazanium bromide
Molecular FormulaC13H19Br2N3O2
Molecular Weight409.12
Topological Polar Surface Area40.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count20
Formal Charge0
Complexity528
SMILES
CC1=C(N2C(=C(C(=O)N2C1=O)C)CBr)C[N+](C)(C)C.[Br-]
InChI
InChI=1S/C13H19BrN3O2.BrH/c1-8-10(6-14)15-11(7-17(3,4)5)9(2)13(19)16(15)12(8)18;/h6-7H2,1-5H3;1H/q+1;/p-1
InChIKey
FCRPMMVPBVOKQS-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Bromotrimethylammoniumbimane Bromide
CAS: 71418-45-6
CID: 474473
Formula: C13H19Br2N3O2
MW: 409.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.12
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass408.98235
Monoisotopic Mass406.98440
Topological Polar Surface Area40.6 Ų
Heavy Atom Count20
Formal Charge0
Complexity528
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

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