2-[hydroxy-[(2R)-2-octadecanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxyethylazanium

C28H56NO8P — CID 155289121

IUPAC2-[hydroxy-[(2R)-2-octadecanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxyethylazanium
SMILES[CH2-]CCCC(=O)OC[C@H](COP(=O)(O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C28H55NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28(31)37-26(24-34-27(30)20-6-4-2)25-36-38(32,33)35-23-22-29/h26H,2-25,29H2,1H3,(H,32,33)/q-1/p+1/t26-/m1/s1
InChIKeyWBEZUQNWPKKQDK-AREMUKBSSA-O
MW565.73 g/mol
LogP6.08
Rot. Bonds28

About 2-[hydroxy-[(2R)-2-octadecanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxyethylazanium

2-[hydroxy-[(2R)-2-octadecanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxyethylazanium (PubChem CID 155289121) has the molecular formula C28H56NO8P and a molecular weight of 565.73 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-octadecanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxyethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(2R)-2-octadecanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxyethylazanium
PubChem CID155289121
Molecular FormulaC28H56NO8P
Molecular Weight565.73 g/mol
Exact Mass565.37
IUPAC Name2-[hydroxy-[(2R)-2-octadecanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxyethylazanium
SMILES[CH2-]CCCC(=O)OC[C@H](COP(=O)(O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C28H55NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28(31)37-26(24-34-27(30)20-6-4-2)25-36-38(32,33)35-23-22-29/h26H,2-25,29H2,1H3,(H,32,33)/q-1/p+1/t26-/m1/s1
InChIKeyWBEZUQNWPKKQDK-AREMUKBSSA-O
XLogP6.08
TPSA136.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.73
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[hydroxy-[(2R)-2-octadecanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxyethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[hydroxy-[(2R)-2-nonanoyloxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethylazanium
CID 163183358
2-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium
CID 163410136
2-[[(2R)-3-decanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium
CID 154815530
azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate
CID 163410151
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] tetracosanoate
CID 134720643
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate
CID 52924722
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] hexacosanoate
CID 134751467
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonadecanoyloxypropyl] tetracosanoate
CID 134782801
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptacosanoate
CID 138205000
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] henicosanoate
CID 138229083
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] pentacosanoate
CID 134757740

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-2-octadecanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxyethylazanium?
The IUPAC name of 2-[hydroxy-[(2R)-2-octadecanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxyethylazanium (CID 155289121) is 2-[hydroxy-[(2R)-2-octadecanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxyethylazanium.
What is the SMILES notation for 2-[hydroxy-[(2R)-2-octadecanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxyethylazanium?
The canonical SMILES for 2-[hydroxy-[(2R)-2-octadecanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxyethylazanium is [CH2-]CCCC(=O)OC[C@H](COP(=O)(O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[hydroxy-[(2R)-2-octadecanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxyethylazanium?
The InChIKey is WBEZUQNWPKKQDK-AREMUKBSSA-O. The full InChI is InChI=1S/C28H55NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28(31)37-26(24-34-27(30)20-6-4-2)25-36-38(32,33)35-23-22-29/h26H,2-25,29H2,1H3,(H,32,33)/q-1/p+1/t26-/m1/s1.
What are the key properties of 2-[hydroxy-[(2R)-2-octadecanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxyethylazanium?
2-[hydroxy-[(2R)-2-octadecanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxyethylazanium has a molecular weight of 565.73 g/mol, XLogP of 6.08, 28 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(2R)-2-octadecanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxyethylazanium is sourced from PubChem (CID 155289121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).