| CAS Number | 89019-63-6 |
| Catalog Number | AG0044DB(AGN-PC-0VOC7G) |
| Chemical Name | 1,2-Bis(Heptanoylthio)glycerophosphocholine |
| IUPAC Name | [(2S)-2,3-bis(heptanoylsulfanyl)propyl] 2-(trimethylazaniumyl)ethyl phosphate |
| InChI | InChI=1S/C22H44NO6PS2/c1-6-8-10-12-14-21(24)31-19-20(32-22(25)15-13-11-9-7-2)18-29-30(26,27)28-17-16-23(3,4)5/h20H,6-19H2,1-5H3/t20-/m0/s1 |
| InChI Key | LFFIJRJGKBSELO-FQEVSTJZSA-N |
| MDL Number | MFCD00797667 |
| Molecular Formula | C22H44NO6PS2 |
| Molecular Weight | 513.6916 |
| SMILES | CCCCCCC(SC[C@@H](SC(CCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O)=O |
| Synonyms | 1,2-bis(Heptanoylthio)glycerophosphocholine,
89019-63-6,
1,2-bis(heptanoylthio) Glycerophosphocholine,
C22H44NO6PS2,
CTK8F2884,
DTXSID20724579,
LFFIJRJGKBSELO-FQEVSTJZSA-N,
HMS3649C19,
1109AH,
1,2-Bis(heptanoylthio)-1,2-dideoxy-sn-glycero-3-phosphorylcholine,
(2S)-2,3-Bis(heptanoylsulfanyl)propyl 2-(trimethylazaniumyl)ethyl phosphate,
1,2-BIS GLYCEROPHOSPHOCHOLINE,
|
| Complexity | 563 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 513.235g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 513.689g/mol |
| Monoisotopic Mass | 513.235g/mol |
| Rotatable Bond Count | 22 |
| Topological Polar Surface Area | 143A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number