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Benzethonium Chloride

CAS: 121-54-0
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121-54-0

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1 benzethonium chloride
2 Hyamine
3 Phemerol Chloride
4 Phemeride
5 Benzethoniumchloride

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 antiseptic drug, a disinfectant, an antibacterial agent, an antiviral agent and an antifungal agent. It is a quaternary ammonium salt, a chloride salt and an aromatic ether.

Molecular Formula C27H42ClNO2
Canonical SMILES CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]
Isomeric SMILES CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]
Molecular Weight 448.1000
InChIKey UREZNYTWGJKWBI-UHFFFAOYSA-M
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
XLogP 0.0000
ExactMass 447.2904
MonoisotopicMass 447.2904
TPSA 18.5000
Complexity 466.0000
Charge 0.0000
HBondDonorCount 0
HBondAcceptorCount 3
RotatableBondCount 12
HeavyAtomCount 31
IsotopeAtomCount 0
AtomStereoCount 0
DefinedAtomStereoCount 0
UndefinedAtomStereoCount 0
BondStereoCount 0
DefinedBondStereoCount 0
UndefinedBondStereoCount 0
CovalentUnitCount 2
PatentCount 68337
PatentFamilyCount 20464
LiteratureCount 2095