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Tetraheptylammonium bromide

CAT: 0013-GTR19247860-01Size: 50 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19247860-01Size:50 g
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Description
Tetraheptylammonium bromide (>98%, BC) (THAB) is a quaternary ammonium compound often used as a phase transfer catalyst in organic synthesis reactions, especially those involving charged substances or polar reagents. It facilitates the transfer of reactants between two immiscible phases, such as water and organic solvents, by forming stable ion pairs. Additionally, THAB serves as a surfactant and an additive in various products like cosmetics, pharmaceuticals, and detergents. Its ability to complex with ions has also been explored for potential applications in removing heavy metal ions from wastewater.
CAS Number
4368-51-8
Smiles
[Br-].CCCCCCC[N+] (CCCCCCC) (CCCCCCC) CCCCCCC
Molecular Formula
C28H60BrN
Molecular Weight
490.69
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Tetraheptylammonium bromide
CAS Number4368-51-8
PubChem CID78073
IUPAC Nametetraheptylazanium bromide
Molecular FormulaC28H60BrN
Molecular Weight490.7
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count24
Heavy Atom Count30
Formal Charge0
Complexity237
SMILES
CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.[Br-]
InChI
InChI=1S/C28H60N.BrH/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4;/h5-28H2,1-4H3;1H/q+1;/p-1
InChIKey
YQIVQBMEBZGFBY-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Tetraheptylammonium bromide
CAS: 4368-51-8
CID: 78073
Formula: C28H60BrN
MW: 490.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count24
Exact Mass489.39091
Monoisotopic Mass489.39091
Topological Polar Surface Area0 Ų
Heavy Atom Count30
Formal Charge0
Complexity237
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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