chempirical

Phosphocholine

C5H15ClNO4PCAS 107-73-3219.60 g/mol

Open in Covalent MOL file
N+OPOO−OHHCl
PhosphateQuaternary ammonium

Properties

Molecular formula
C5H15ClNO4P
Molar mass
219.60 g/mol
Exact mass
219.0427 Da
Melting point
108–111 °C (decomposes)
Boiling point
103 °C (at 12 Torr)
logP
-0.41Crippen estimate
Polar surface area
69.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
4

Identifiers

CAS number
107-73-3
SMILES
C[N+](C)(C)CCOP(=O)([O-])O.Cl
InChIKey
PYJNAPOPMIJKJZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H14NO4P.ClH/c1-6(2,3)4-5-10-11(7,8)9;/h4-5H2,1-3H3,(H-,7,8,9);1H

Weigh it out

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

Names and synonyms

10 names
  • Ethanaminium, N,N,N-trimethyl-2-(phosphonooxy)-, chloride (1:1)
  • Ethanaminium, N,N,N-trimethyl-2-(phosphonooxy)-, chloride
  • Choline, chloride, dihydrogen phosphate
  • Choline phosphate chloride
  • Choline phosphochloride
  • Phosphorylcholine chloride
  • Phosphorylcholine hydrochloride
  • Choline phosphate
  • Phosphorylcholine
  • Phosphocholine chloride

Work with Phosphocholine

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

Calcium phosphorylcholine4826-71-594 % similar Emulsiphos19035-79-144 % similar Miltefosine58066-85-643 % similar Sn-glycero-3-phosphocholine28319-77-942 % similar Carbachol51-83-238 % similar 2-Methacryloyloxyethyl phosphorylcholine67881-98-536 % similar Sodium α-glycerophosphate17603-42-834 % similar 1-Palmitoyl-sn-glycero-3-phosphocholine17364-16-833 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia