| CAS Number | 105615-55-2 |
| Catalog Number | AG01EQ2W(AGN-PC-0OUZWZ) |
| Chemical Name | 2-[[[[-2S-amino-3S-hydroxy-4E-octadecen-1-yl]oxy]hydroxyphosphinyl]oxy]-N,N,N-trimethyl-ethanaminium,innersalt |
| IUPAC Name | [(E,2S,3S)-2-amino-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate |
| InChI | InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/b18-17+/t22-,23-/m0/s1 |
| InChI Key | JLVSPVFPBBFMBE-ZRPIXQTESA-N |
| MDL Number | MFCD00012455 |
| Molecular Formula | C23H49N2O5P |
| Molecular Weight | 464.6193 |
| SMILES | N[C@@H](COP(OCC[N+](C)(C)C)([O-])=O)[C@@H](O)/C=C/CCCCCCCCCCCCC |
| Synonyms | 105615-55-2,
2-[[[[-2S-amino-3S-hydroxy-4E-octadecen-1-yl]oxy]hydroxyphosphinyl]oxy]-N,N,N-trimethyl-ethanaminium,innersalt,
|
| Complexity | 489 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 464.338g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 464.628g/mol |
| Monoisotopic Mass | 464.338g/mol |
| Rotatable Bond Count | 21 |
| Topological Polar Surface Area | 105A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.7 |
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Certificate of Analysis
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