[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate

C23H48NO7P — CID 102437540

IUPAC[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COP(=O)(O)OCCN(C)C
InChIInChI=1S/C23H48NO7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24(2)3/h22,25H,4-21H2,1-3H3,(H,27,28)/t22-/m0/s1
InChIKeyPXQWHFCKRBFTHV-QFIPXVFZSA-N
MW481.61 g/mol
LogP5.07
Rot. Bonds23

About [(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate

[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate (PubChem CID 102437540) has the molecular formula C23H48NO7P and a molecular weight of 481.61 g/mol. Its IUPAC name is [(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate
PubChem CID102437540
Molecular FormulaC23H48NO7P
Molecular Weight481.61 g/mol
Exact Mass481.32
IUPAC Name[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COP(=O)(O)OCCN(C)C
InChIInChI=1S/C23H48NO7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24(2)3/h22,25H,4-21H2,1-3H3,(H,27,28)/t22-/m0/s1
InChIKeyPXQWHFCKRBFTHV-QFIPXVFZSA-N
XLogP5.07
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.61
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate 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-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate
CID 165275592
azane;[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropyl] tetradecanoate
CID 131675299
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] nonadecanoate
CID 75958075
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosanoate
CID 52925131
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate
CID 131821111
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate
CID 131821736
[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 92863437
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate
CID 131821292
[(2R)-2-hydroxy-3-[hydroxy(2-hydroxypropoxy)phosphoryl]oxypropyl] tetradecanoate
CID 134310018
[(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate
CID 163196948
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate
CID 42607482
2-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 3045267

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate?
The IUPAC name of [(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate (CID 102437540) is [(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate.
What is the SMILES notation for [(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate?
The canonical SMILES for [(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](O)COP(=O)(O)OCCN(C)C.
What is the InChIKey of [(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate?
The InChIKey is PXQWHFCKRBFTHV-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H48NO7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24(2)3/h22,25H,4-21H2,1-3H3,(H,27,28)/t22-/m0/s1.
What are the key properties of [(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate?
[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate has a molecular weight of 481.61 g/mol, XLogP of 5.07, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate is sourced from PubChem (CID 102437540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).