Benzododecinium bromide

C₂₁H₃₈BrNCAS 7281-04-1384.45 g/mol

Open in Covalent MOL file

Quaternary ammonium

Properties

Molecular formula: C₂₁H₃₈BrN
Molar mass: 384.45 g/mol
Exact mass: 383.2188 Da
Melting point: 38–43 °C
logP: 3.19Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 13

Hazards

Danger

H301 Toxic if swallowed59.2% of notifiers
H302 Harmful if swallowed40.8% of notifiers
H314 Causes severe skin burns and eye damage38% of notifiers
H315 Causes skin irritation57.7% of notifiers
H319 Causes serious eye irritation57.7% of notifiers
H335 May cause respiratory irritation56.3% of notifiers
H400 Very toxic to aquatic life36.6% of notifiers

Aggregated from 71 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P391, P403+P233, P405, P501

Identifiers

CAS number

7281-04-1

SMILES

CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Br-]

InChIKey

KHSLHYAUZSPBIU-UHFFFAOYSA-M

InChI

InChI=1S/C21H38N.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1

Weigh it out

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

Names and synonyms

27 names · show all

Benzenemethanaminium, N-dodecyl-N,N-dimethyl-, bromide (1:1)
Ammonium, benzyldodecyldimethyl-, bromide
Benzenemethanaminium, N-dodecyl-N,N-dimethyl-, bromide
Benzyldodecyldimethylammonium bromide
Dimethyllaurylbenzylammonium bromide
Sterinol
Dodecylbenzyldimethylammonium bromide
Dimethylbenzyllaurylammonium bromide
Dodecyldimethylbenzylammonium bromide
Benzyllauryldimethylammonium bromide
Dimethylbenzyldodecylammonium bromide
Amonyl BR 1244
Lauryldimethylbenzylammonium bromide
Sinnoquat BL 80
Sinnoquat BL 95
N-Benzyl-N,N-dimethyl-N-dodecylammonium bromide
Bacfor BL
Benzyldimethyldodecylammonium bromide
Cequartyl 50
AACL 6
Dimethyldodecylbenzylammonium bromide
N,N-Dimethyl-N-benzyldodecylammonium bromide
Benzyldimethyllaurylammonium bromide
N,N-Dimethyl-N-dodecylbenzylammonium bromide
Xinjieermie
Lauralkonium bromide
Benzalkonium bromide(C12)

Work with Benzododecinium 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

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.

Benzyldodecyldimethylammonium chloride139-07-1Salt

Similar compounds

Cetalkonium chloride122-18-982 % similar Stearalkonium chloride122-19-082 % similar Benzyldimethyltetradecylammonium chloride139-08-282 % similar Benzalkonium chloride8001-54-582 % similar Benzyltributylammonium bromide25316-59-061 % similar Domiphen bromide538-71-661 % similar Didecyl dimethyl ammonium bromide2390-68-359 % similar Didodecyldimethylammonium bromide3282-73-359 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Cetylpyridinium bromide140-72-7

Elsewhere

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