Domiphen bromide

C₂₂H₄₀BrNOCAS 538-71-6414.47 g/mol

Open in Covalent MOL file

Ether Quaternary ammonium

Properties

Molecular formula: C₂₂H₄₀BrNO
Molar mass: 414.47 g/mol
Exact mass: 413.2293 Da
Melting point: 112–113 °C
Water solubility: freely soluble
logP: 3.07Crippen estimate
Polar surface area: 9.2 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 15

Hazards

Warning

H302 Harmful if swallowed16.3% of notifiers
H315 Causes skin irritation91.8% of notifiers
H319 Causes serious eye irritation91.8% of notifiers
H335 May cause respiratory irritation85.7% of notifiers

Aggregated from 49 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

538-71-6

SMILES

CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[Br-]

InChIKey

OJIYIVCMRYCWSE-UHFFFAOYSA-M

InChI

InChI=1S/C22H40NO.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22;/h13-15,17-18H,4-12,16,19-21H2,1-3H3;1H/q+1;/p-1

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Names and synonyms

18 names · show all

Fungitex
Fungitex R
Modicare
NSC 39415
neo-Bradoral
1-Dodecanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-, bromide (1:1)
Ammonium, dodecyldimethyl(2-phenoxyethyl)-, bromide
1-Dodecanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-, bromide
Dodecyldimethyl(2-phenoxyethyl)ammonium bromide
Bradosol
Bradosol bromide
PDDB
Phenododecinium bromide
(β-Phenoxyethyl)dimethyldodecylammonium bromide
N-Dodecyl-N-(2-phenoxyethyl)dimethylammonium bromide
Bradonit
Bradoral
Oradol

Work with Domiphen bromide

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

Benzododecinium bromide7281-04-161 % similar Didecyl dimethyl ammonium bromide2390-68-357 % similar Didodecyldimethylammonium bromide3282-73-357 % similar Dimethyldioctadecylammonium bromide3700-67-257 % similar Dihexadecyldimethylammonium bromide70755-47-457 % similar Butyl phenyl ether1126-79-054 % similar Cetalkonium chloride122-18-950 % similar Stearalkonium chloride122-19-050 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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