chempirical

Miltefosine

C21H46NO4PCAS 58066-85-6407.58 g/mol

Open in Covalent MOL file
OPOO−ON+
PhosphateQuaternary ammonium

Properties

Molecular formula
C21H46NO4P
Molar mass
407.58 g/mol
Exact mass
407.3164 Da
Melting point
232–234 °C (decomposes)
logP
5.68Crippen estimate
Polar surface area
58.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
20

Identifiers

CAS number
58066-85-6
SMILES
CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIKey
PQLXHQMOHUQAKB-UHFFFAOYSA-N
InChI
InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3

Weigh it out

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

Names and synonyms

13 names · show all
  • Ethanaminium, 2-[[(hexadecyloxy)hydroxyphosphinyl]oxy]-N,N,N-trimethyl-, inner salt
  • Choline phosphate, hexadecyl ester, hydroxide, inner salt
  • n-Hexadecylphosphorylcholine
  • Hexadecylphosphocholine
  • Hexadecylphosphorylcholine
  • D 18506
  • n-Hexadecylphosphocholine
  • Miltex
  • HPC
  • NSC 605583
  • Fos-choline 16
  • Impavido
  • Miltefos

Work with Miltefosine

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

Butyl methacrylate-2-methacryloyloxyethylphosphorylcholine copolymer125275-25-458 % similar Perifosine157716-52-458 % similar 1-Lauroyl-2-palmitoyl -sn-glycero-3-phosphocholine127641-76-358 % similar 1-Lauroyl-2-myristoyl-sn-glycero-3-phosphocholine127702-66-358 % similar 1-Myristoyl-2-lauroyl-sn-glycero-3-phosphocholine127702-67-458 % similar 1-Lauroyl-2-stearoyl -sn-glycero-3-phosphocholine127912-48-558 % similar 1-Palmitoyl-sn-glycero-3-phosphocholine17364-16-858 % similar 1,2-Dimyristoyl-sn-glycero-3-phosphocholine18194-24-658 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook