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.

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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

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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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