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Benzalkonium Bromide

CAT: 0013-GTR19153232-03Size: 500 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19153232-03Size:500 g
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Description
Benzalkonium Bromide (CAS number: 91080-29-4) is a compound with a purity of ≥95%.
CAS Number
91080-29-4
Field of Research
Pharmacology & Drug Discovery
Purity
≥95%
Smiles
CCCCCCCCCCCC[N+] (C) (C) CC1=CC=CC=C1.[Br-]
Molecular Formula
C21H38BrN
Storage Conditions
Storage Temp: Ambient
Notes
For research use only.
Applications Notes
Yellow waxy solid at room temp

Chemical Information

Benzododecinium Bromide

Benzododecinium bromide is the organic bromide salt of benzododecinium. It is a cationic surfactant that has antispetic and disinfectant properties. It has a role as a surfactant, an antiseptic drug and a disinfectant. It is a quaternary ammonium salt and an organic bromide salt. It contains a benzododecinium.

CAS Number91080-29-4
PubChem CID23705
IUPAC Namebenzyl-dodecyl-dimethylazanium bromide
Molecular FormulaC21H38BrN
Molecular Weight384.4
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count13
Heavy Atom Count23
Formal Charge0
Complexity240
SMILES
CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Br-]
InChI
InChI=1S/C21H38N.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1
InChIKey
KHSLHYAUZSPBIU-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Benzododecinium Bromide
CAS: 91080-29-4
CID: 23705
Formula: C21H38BrN
MW: 384.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight384.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count13
Exact Mass383.21876
Monoisotopic Mass383.21876
Topological Polar Surface Area0 Ų
Heavy Atom Count23
Formal Charge0
Complexity240
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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