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Benzethonium chloride

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CAS Number
121-54-0

Chemical Information

Benzethonium Chloride

Benzethonium chloride is a (synthetic) quaternary ammonium salt that is benzyldimethylamine in which the nitrogen is quaternised by a 2-{2-[p-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl group, with chloride as the counter-ion. An antiseptic and disinfectant, it is active against a broad spectrum of bacteria, fungi, moulds and viruses. It has a role as an antiviral agent, an antibacterial agent, an antifungal agent, an antiseptic drug and a disinfectant. It is a chloride salt, a quaternary ammonium salt and an aromatic ether.

CAS Number121-54-0
PubChem CID8478
IUPAC Namebenzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium chloride
Molecular FormulaC27H42ClNO2
Molecular Weight448.1
Topological Polar Surface Area18.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count12
Heavy Atom Count31
Formal Charge0
Complexity466
SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]
InChI
InChI=1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1
InChIKey
UREZNYTWGJKWBI-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Benzethonium Chloride
CAS: 121-54-0
CID: 8478
Formula: C27H42ClNO2
MW: 448.1
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count12
Exact Mass447.2904073
Monoisotopic Mass447.2904073
Topological Polar Surface Area18.5 Ų
Heavy Atom Count31
Formal Charge0
Complexity466
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
B1674-5.1Benzethonium Chloride
HY-B0942-01Benzethonium (chloride)

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