Basic information
- CAS
120411-63-4- Standard SMILES
CCCCCCCCOC[C@H](COP(=O)(O)OCCN)OP(=O)(O)CCCCCCC- InChIKey
RCCNUBYROFOKAU-HXUWFJFHSA-N- Molecular formula
- C20H45NO8P2
- Average molar mass
- 489.5 g/mol
- Monoisotopic mass
- 489.26204139
Names & identifiers
- Preferred name
- 1-O-octyl-2-heptylphosphonylglycero-3-phosphoethanolamine
- IUPAC
- [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octoxypropan-2-yl]oxy-heptylphosphinic acid
- English name
- 1-O-octyl-2-heptylphosphonylglycero-3-phosphoethanolamine
- Molecular formula
- C20H45NO8P2
- Molecular weight
- 489.52
Names & synonyms
120411-63-4Dic(8)(2Ph)PE1-O-Octyl-2-heptylphosphonylglycero-3-phosphoethanolamineDTXSID00152856L-1-O-Octyl-2-heptylphosphonyl-sn-glycero-3-phosphoethanolamineRefChem:435106DTXCID7075347CHEMBL11599731-O-OCTYL-2-HEPTYLPHOSPHONYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINEGELBDBM50366475DB03565
Show more names
Phosphoric acid, mono(2-aminoethyl) mono[(2R)-2-[(heptylhydroxyphosphinyl)oxy]-3-(octyloxy)propyl] ester
PD059605NS00071278(11R)-17-Amino-14-hydroxy-14-oxo-9,13,15-trioxa-14lambda~5~-phosphaheptadecan-11-yl hydrogen heptylphosphonatePhosphoric acid, mono(2-aminoethyl) mono(2-((heptylhydroxyphosphinyl)oxy)-3-(octyloxy)propyl) ester, (R)-
Database identifiers
- CAS
120411-63-4- PubChem CID
- 129148
- DTXSID
DTXSID00152856- ChEMBL
CHEMBL1159973
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 23
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 510
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 600.5 · 600.5±65.0 °C(Predicted)
- Density
- 1.134 · 1.134±0.06 g/cm3(Predicted)
- pka
- 1.11 · 1.11±0.50(Predicted)
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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