2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C51H101NO7P+ — CID 165324319

IUPAC2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC
InChIInChI=1S/C51H100NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-51(53)59-50(49-58-60(54,55)57-47-45-52(3,4)5)48-56-46-43-41-39-37-35-33-31-21-19-17-15-13-11-9-7-2/h19,21,23-24,50H,6-18,20,22,25-49H2,1-5H3/p+1/b21-19-,24-23-
InChIKeyXSNRSWHAXHAQHU-WWFGDGOQSA-O
MW871.34 g/mol
LogP15.56
Rot. Bonds48

About 2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165324319) has the molecular formula C51H101NO7P+ and a molecular weight of 871.34 g/mol. Its IUPAC name is 2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID165324319
Molecular FormulaC51H101NO7P+
Molecular Weight871.34 g/mol
Exact Mass870.73
IUPAC Name2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC
InChIInChI=1S/C51H100NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-51(53)59-50(49-58-60(54,55)57-47-45-52(3,4)5)48-56-46-43-41-39-37-35-33-31-21-19-17-15-13-11-9-7-2/h19,21,23-24,50H,6-18,20,22,25-49H2,1-5H3/p+1/b21-19-,24-23-
InChIKeyXSNRSWHAXHAQHU-WWFGDGOQSA-O
XLogP15.56
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.34
LogP ≤ 515.56
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-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[[3-[(Z)-heptadec-9-enoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165257289
2-[[(2R)-3-hexadecoxy-2-[(Z)-icos-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313890
2-[[3-[(Z)-docos-13-enoxy]-2-heptacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165222805
2-[[2-[(Z)-hexadec-9-enoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138311375
2-[[2-hexacosanoyloxy-3-[(Z)-nonadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165233072
2-[[2-docosanoyloxy-3-[(Z)-docos-13-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165201824
2-[hydroxy-[2-[(Z)-pentadec-9-enoyl]oxy-3-tricosoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 165307611
2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-tridecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165238616
2-[hydroxy-[2-[(Z)-nonadec-9-enoyl]oxy-3-nonoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 165310192
2-[[2-heptacosanoyloxy-3-[(Z)-heptadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165225874
2-[[3-dodecoxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165201783
2-[[(2R)-3-heptadecoxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313914

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165324319) is 2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC.
What is the InChIKey of 2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is XSNRSWHAXHAQHU-WWFGDGOQSA-O. The full InChI is InChI=1S/C51H100NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-51(53)59-50(49-58-60(54,55)57-47-45-52(3,4)5)48-56-46-43-41-39-37-35-33-31-21-19-17-15-13-11-9-7-2/h19,21,23-24,50H,6-18,20,22,25-49H2,1-5H3/p+1/b21-19-,24-23-.
What are the key properties of 2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 871.34 g/mol, XLogP of 15.56, 48 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165324319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).