Benzyltrimethylammonium tribromide

C₁₀H₁₆Br₃NCAS 111865-47-5389.96 g/mol

Open in Covalent MOL file

Quaternary ammonium

Properties

Molecular formula: C₁₀H₁₆Br₃N
Molar mass: 389.96 g/mol
Exact mass: 386.8833 Da
logP: 0.59Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

111865-47-5

SMILES

C[N+](C)(C)CC1=CC=CC=C1.Br[Br-]Br

InChIKey

OQESKQAHRXOSMS-UHFFFAOYSA-N

InChI

InChI=1S/C10H16N.Br3/c1-11(2,3)9-10-7-5-4-6-8-10;1-3-2/h4-8H,9H2,1-3H3;/q+1;-1

Weigh it out

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

Work with Benzyltrimethylammonium tribromide

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Benzyltrimethylammonium hydroxide100-85-6Salt Benzyltrimethylammonium chloride56-93-9Salt Benzyltrimethylammonium bromide5350-41-4Salt Benzyltrimethylammonium dichloroiodate114971-52-7Salt Benzyltrimethylammonium iodide4525-46-6Salt

Similar compounds

Trimethylphenylammonium tribromide4207-56-150 % similar Benzyltriethylammonium hydroxide1836-42-638 % similar Benzyltriethylammonium bromide5197-95-538 % similar Benzyl triethylammonium chloride56-37-138 % similar Phenylacetaldehyde dimethyl acetal101-48-436 % similar 2-Bromo-1-phenylpropane2114-39-836 % similar Benzyltripropylammonium chloride5197-87-536 % similar Isobutylbenzene538-93-235 % similar

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

Elsewhere

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