[2-[hydroxy-[(2R)-2-hydroxy-3-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxo-4-propylundecyl]-trimethylazanium

C38H77NO8P+ — CID 152751072

IUPAC[2-[hydroxy-[(2R)-2-hydroxy-3-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxo-4-propylundecyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC(C[N+](C)(C)C)C(=O)C(CCC)CCCCCCC
InChIInChI=1S/C38H76NO8P/c1-7-10-12-14-15-16-17-18-19-20-21-22-23-25-27-30-37(41)45-32-35(40)33-46-48(43,44)47-36(31-39(4,5)6)38(42)34(28-9-3)29-26-24-13-11-8-2/h34-36,40H,7-33H2,1-6H3/p+1/t34?,35-,36?/m1/s1
InChIKeyYNUDCHKPSWYLIU-OXKMBYBQSA-O
MW707.01 g/mol
LogP9.71
Rot. Bonds35

About [2-[hydroxy-[(2R)-2-hydroxy-3-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxo-4-propylundecyl]-trimethylazanium

[2-[hydroxy-[(2R)-2-hydroxy-3-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxo-4-propylundecyl]-trimethylazanium (PubChem CID 152751072) has the molecular formula C38H77NO8P+ and a molecular weight of 707.01 g/mol. Its IUPAC name is [2-[hydroxy-[(2R)-2-hydroxy-3-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxo-4-propylundecyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[hydroxy-[(2R)-2-hydroxy-3-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxo-4-propylundecyl]-trimethylazanium
PubChem CID152751072
Molecular FormulaC38H77NO8P+
Molecular Weight707.01 g/mol
Exact Mass706.54
IUPAC Name[2-[hydroxy-[(2R)-2-hydroxy-3-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxo-4-propylundecyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC(C[N+](C)(C)C)C(=O)C(CCC)CCCCCCC
InChIInChI=1S/C38H76NO8P/c1-7-10-12-14-15-16-17-18-19-20-21-22-23-25-27-30-37(41)45-32-35(40)33-46-48(43,44)47-36(31-39(4,5)6)38(42)34(28-9-3)29-26-24-13-11-8-2/h34-36,40H,7-33H2,1-6H3/p+1/t34?,35-,36?/m1/s1
InChIKeyYNUDCHKPSWYLIU-OXKMBYBQSA-O
XLogP9.71
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.01
LogP ≤ 59.71
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [2-[hydroxy-[(2R)-2-hydroxy-3-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxo-4-propylundecyl]-trimethylazanium with MolForge

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Related Compounds

[(2R)-2-hydroxy-3-octadecanoyloxypropyl] [3-oxo-4-propyl-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate
CID 172739777
[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
2-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 3045267
2-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138138810
2-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313974
2-[hydroxy-[(2R)-2-hydroxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313977
[(2R)-2-hydroxy-3-[hydroxy(2-hydroxypropoxy)phosphoryl]oxypropyl] tetradecanoate
CID 134310018
CID 133108923
CID 133108923
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate
CID 42607482
[(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate
CID 163196948
[(2S)-2,3-dihydroxypropyl] octadecanoate;trimethyl-(3-oxo-2-phosphonooxyicosyl)azanium
CID 87403884

Frequently Asked Questions

What is the IUPAC name of [2-[hydroxy-[(2R)-2-hydroxy-3-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxo-4-propylundecyl]-trimethylazanium?
The IUPAC name of [2-[hydroxy-[(2R)-2-hydroxy-3-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxo-4-propylundecyl]-trimethylazanium (CID 152751072) is [2-[hydroxy-[(2R)-2-hydroxy-3-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxo-4-propylundecyl]-trimethylazanium.
What is the SMILES notation for [2-[hydroxy-[(2R)-2-hydroxy-3-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxo-4-propylundecyl]-trimethylazanium?
The canonical SMILES for [2-[hydroxy-[(2R)-2-hydroxy-3-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxo-4-propylundecyl]-trimethylazanium is CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC(C[N+](C)(C)C)C(=O)C(CCC)CCCCCCC.
What is the InChIKey of [2-[hydroxy-[(2R)-2-hydroxy-3-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxo-4-propylundecyl]-trimethylazanium?
The InChIKey is YNUDCHKPSWYLIU-OXKMBYBQSA-O. The full InChI is InChI=1S/C38H76NO8P/c1-7-10-12-14-15-16-17-18-19-20-21-22-23-25-27-30-37(41)45-32-35(40)33-46-48(43,44)47-36(31-39(4,5)6)38(42)34(28-9-3)29-26-24-13-11-8-2/h34-36,40H,7-33H2,1-6H3/p+1/t34?,35-,36?/m1/s1.
What are the key properties of [2-[hydroxy-[(2R)-2-hydroxy-3-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxo-4-propylundecyl]-trimethylazanium?
[2-[hydroxy-[(2R)-2-hydroxy-3-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxo-4-propylundecyl]-trimethylazanium has a molecular weight of 707.01 g/mol, XLogP of 9.71, 35 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[hydroxy-[(2R)-2-hydroxy-3-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxo-4-propylundecyl]-trimethylazanium is sourced from PubChem (CID 152751072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).