2-[hydroxy-[(2R)-2-octadeca-9,12-dienoxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C44H87NO7P+ — CID 91252841

IUPAC2-[hydroxy-[(2R)-2-octadeca-9,12-dienoxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCC=CCC=CCCCCCCCCO[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,43H,6-13,15,17-19,21,23-42H2,1-5H3/p+1/t43-/m1/s1
InChIKeyRSDWQAIMEQFMAG-VZUYHUTRSA-O
MW773.15 g/mol
LogP12.83
Rot. Bonds41

About 2-[hydroxy-[(2R)-2-octadeca-9,12-dienoxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-octadeca-9,12-dienoxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 91252841) has the molecular formula C44H87NO7P+ and a molecular weight of 773.15 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-octadeca-9,12-dienoxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(2R)-2-octadeca-9,12-dienoxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID91252841
Molecular FormulaC44H87NO7P+
Molecular Weight773.15 g/mol
Exact Mass772.62
IUPAC Name2-[hydroxy-[(2R)-2-octadeca-9,12-dienoxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCC=CCC=CCCCCCCCCO[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,43H,6-13,15,17-19,21,23-42H2,1-5H3/p+1/t43-/m1/s1
InChIKeyRSDWQAIMEQFMAG-VZUYHUTRSA-O
XLogP12.83
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.15
LogP ≤ 512.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[hydroxy-[(2R)-2-octadeca-9,12-dienoxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[hydroxy-[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52923174
2-[[(2S)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134776842
2-[[(2S)-2-decanoyloxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134754950
2-[[(2R)-2,3-bis[[(9E,12E)-octadeca-9,12-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 6323282
2-[[(2R)-2-hexadecanoyloxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134767169
2-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138272417
2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138172610
2-[hydroxy-[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134771649
2-[[(2S)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134749352
2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134745707
2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138204990
2-[[(2S)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(E)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134767981

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-2-octadeca-9,12-dienoxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(2R)-2-octadeca-9,12-dienoxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 91252841) is 2-[hydroxy-[(2R)-2-octadeca-9,12-dienoxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(2R)-2-octadeca-9,12-dienoxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(2R)-2-octadeca-9,12-dienoxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCC=CCC=CCCCCCCCCO[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[(2R)-2-octadeca-9,12-dienoxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is RSDWQAIMEQFMAG-VZUYHUTRSA-O. The full InChI is InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,43H,6-13,15,17-19,21,23-42H2,1-5H3/p+1/t43-/m1/s1.
What are the key properties of 2-[hydroxy-[(2R)-2-octadeca-9,12-dienoxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(2R)-2-octadeca-9,12-dienoxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 773.15 g/mol, XLogP of 12.83, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(2R)-2-octadeca-9,12-dienoxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 91252841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).