chempirical

1-Hexadecanoyl-2-dodecanoyl-sn-glycero-3-phosphocholine

C36H72NO8PCAS 82765-47-7677.94 g/mol

Open in Covalent MOL file
OOOPOO−ON+OO
EsterPhosphateQuaternary ammonium

Properties

Molecular formula
C36H72NO8P
Molar mass
677.94 g/mol
Exact mass
677.4996 Da
logP
9.05Crippen estimate
Polar surface area
111.2 Ų
H-bond donors / acceptors
0 / 8
Rotatable bonds
34
Stereocentres
Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
82765-47-7
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
InChIKey
OVRJLLUJKRFEBG-UUWRZZSWSA-N
InChI
InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-20-15-13-11-9-7-2/h34H,6-33H2,1-5H3/t34-/m1/s1

Weigh it out

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

Names and synonyms

3 names
  • (7R)-4-Hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxododecyl)oxy]-3,5,9-trioxa-4-phosphapentacosan-1-aminium inner salt 4-oxide
  • 3,5,9-Trioxa-4-phosphapentacosan-1-aminium, 4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxododecyl)oxy]-, inner salt, 4-oxide, (7R)-
  • 3,5,9-Trioxa-4-phosphapentacosan-1-aminium, 4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxododecyl)oxy]-, inner salt, 4-oxide, (R)-

Work with 1-Hexadecanoyl-2-dodecanoyl-sn-glycero-3-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

1-Lauroyl-2-myristoyl-sn-glycero-3-phosphocholine127702-66-3100 % similar 1-Myristoyl-2-lauroyl-sn-glycero-3-phosphocholine127702-67-4100 % similar 1-Lauroyl-2-stearoyl -sn-glycero-3-phosphocholine127912-48-5100 % similar 1,2-Dilauroyl-sn-glycero-3-phosphocholine18194-25-7100 % similar 1-Stearoyl-2-myristoylphosphatidylcholine20664-02-2100 % similar 1-Hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine59403-51-9100 % similar 1-Stearoyl-2-palmitoyl-sn-glycero-3-phosphocholine59403-53-1100 % similar Dipalmitoylphosphatidylcholine63-89-8100 % similar

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

Same formula

1-Lauroyl-2-palmitoyl -sn-glycero-3-phosphocholine127641-76-3 1,2-Dimyristoyl-sn-glycero-3-phosphocholine18194-24-6

Elsewhere

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