2-[[(2S)-3-docosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C44H87NO8P+ — CID 134763645

IUPAC2-[[(2S)-3-docosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h13,15,42H,6-12,14,16-41H2,1-5H3/p+1/b15-13+/t42-/m0/s1
InChIKeyRGHFEAMZDBFLPO-HSDCXAFSSA-O
MW789.15 g/mol
LogP12.58
Rot. Bonds41

About 2-[[(2S)-3-docosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S)-3-docosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134763645) has the molecular formula C44H87NO8P+ and a molecular weight of 789.15 g/mol. Its IUPAC name is 2-[[(2S)-3-docosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2S)-3-docosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID134763645
Molecular FormulaC44H87NO8P+
Molecular Weight789.15 g/mol
Exact Mass788.62
IUPAC Name2-[[(2S)-3-docosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h13,15,42H,6-12,14,16-41H2,1-5H3/p+1/b15-13+/t42-/m0/s1
InChIKeyRGHFEAMZDBFLPO-HSDCXAFSSA-O
XLogP12.58
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.15
LogP ≤ 512.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[(2S)-3-docosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[hydroxy-[(2R)-3-[(E)-octadec-11-enoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134745301
2-[hydroxy-[3-octadecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138143488
2-[hydroxy-[3-nonadecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138162303
2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138255419
2-[hydroxy-[(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 139210948
2-[hydroxy-[(2R)-3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52923054
2-[hydroxy-[(2R)-2-icosanoyloxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134766844
2-[hydroxy-[(2R)-3-[(E)-octadec-13-enoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134761062
2-[hydroxy-[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 139033901
2-[[(2R)-3-[(Z)-docos-11-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52923492
2-[[2-[(Z)-heptadec-9-enoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138123153
2-[[(2S)-3-decanoyloxy-2-[(E)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 172877930

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-docosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2S)-3-docosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134763645) is 2-[[(2S)-3-docosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2S)-3-docosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2S)-3-docosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(2S)-3-docosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is RGHFEAMZDBFLPO-HSDCXAFSSA-O. The full InChI is InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h13,15,42H,6-12,14,16-41H2,1-5H3/p+1/b15-13+/t42-/m0/s1.
What are the key properties of 2-[[(2S)-3-docosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2S)-3-docosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 789.15 g/mol, XLogP of 12.58, 41 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-docosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134763645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).