Benzethonium chloride monohydrate

C₂₇H₄₄ClNO₃CAS 5929-09-9466.10 g/mol

Open in Covalent MOL file

Ether Quaternary ammonium

Properties

Molecular formula: C₂₇H₄₄ClNO₃
Molar mass: 466.10 g/mol
Exact mass: 465.3010 Da
logP: 2.25Crippen estimate
Polar surface area: 50.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 11

Identifiers

CAS number

5929-09-9

SMILES

CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.O.[Cl-]

InChIKey

VAPZFIMSURJAMN-UHFFFAOYSA-M

InChI

InChI=1S/C27H42NO2.ClH.H2O/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;1H2/q+1;;/p-1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

Benzenemethanaminium, N,N-dimethyl-N-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride, hydrate (1:1:1)
Ammonium, benzyldimethyl[2-[2-[p-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride, monohydrate
Benzenemethanaminium, N,N-dimethyl-N-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride, monohydrate
Phemerol chloride monohydrate

Work with Benzethonium chloride monohydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Benzethonium chloride121-54-094 % similar Triton X-1009002-93-144 % similar Cetalkonium chloride122-18-937 % similar Stearalkonium chloride122-19-037 % similar Benzyldodecyldimethylammonium chloride139-07-137 % similar Benzyldimethyltetradecylammonium chloride139-08-237 % similar Ethylene oxide-formaldehyde-4-(1,1,3,3-tetramethylbutyl)phenol copolymer25301-02-437 % similar Stearalkonium bentonite130501-87-035 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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