chempirical

Chlormequat chloride

C5H13Cl2NCAS 999-81-5158.07 g/mol

Open in Covalent MOL file
N+ClCl−
Alkyl halideQuaternary ammonium

Properties

Molecular formula
C5H13Cl2N
Molar mass
158.07 g/mol
Exact mass
157.0425 Da
Melting point
245 °C (decomposes)
Water solubility
740 g/L (20 °C)
logP
-2.06Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Harmonised EU classification (CLP Annex VI), via PubChem.

Precautionary statements

P264, P270, P280, P301+P317, P302+P352, P317, P321, P330, P362+P364, P501

Identifiers

CAS number
999-81-5
SMILES
C[N+](C)(C)CCCl.[Cl-]
InChIKey
UHZZMRAGKVHANO-UHFFFAOYSA-M
InChI
InChI=1S/C5H13ClN.ClH/c1-7(2,3)5-4-6;/h4-5H2,1-3H3;1H/q+1;/p-1

Weigh it out

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

Names and synonyms

33 names · show all
  • Ethanaminium, 2-chloro-N,N,N-trimethyl-, chloride (1:1)
  • (2-Chloroethyl)trimethylammonium chloride
  • Ammonium, (2-chloroethyl)trimethyl-, chloride
  • Ethanaminium, 2-chloro-N,N,N-trimethyl-, chloride
  • Chlorocholine chloride
  • Cycocel
  • Trimethyl-β-chloroethylammonium chloride
  • CCC
  • Chlorcholine chloride
  • TUR
  • (β-Chloroethyl)trimethylammonium chloride
  • Stabilan
  • 60CS16
  • Retacel
  • Antywylegacz
  • WR 62
  • Zar
  • Lihocin
  • Halloween
  • Microcil
  • Barleyquat B
  • New ′5c' cycocel
  • Cycocel extra
  • New 5C cycocel
  • Bercema CCC
  • Cycogan
  • Cysocel
  • Antywylegacz plynny
  • Tuval
  • Antywylegacz plynny 675SL
  • C5 SUN
  • (2-Chloroethyl)trimethylazanium chloride
  • 2-Chloro-N,N,N-trimethylethanaminium chloride

Work with Chlormequat chloride

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

Choline chloride67-48-148 % similar Caprylyltrimethylammonium chloride10108-86-842 % similar Decyltrimethylammonium chloride10108-87-942 % similar Dodecyltrimethylammonium chloride112-00-542 % similar Cetrimonium chloride112-02-742 % similar Stearyltrimethylammonium chloride112-03-842 % similar Tetradecyltrimethylammonium chloride4574-04-342 % similar (3-Chloro-2-hydroxypropyl)trimethylammonium chloride3327-22-838 % similar

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

Same formula

3-Dimethylaminopropyl chloride hydrochloride1281-00-1 2-Chloro-N,N-dimethyl-1-propanamine hydrochloride4584-49-0 3-(Dimethylamino)propyl chloride hydrochloride5407-04-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook