2-[[2-[(Z)-docos-13-enoyl]oxy-3-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C47H93NO8P+ — CID 138284162

IUPAC2-[[2-[(Z)-docos-13-enoyl]oxy-3-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C47H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h20,22,45H,6-19,21,23-44H2,1-5H3/p+1/b22-20-
InChIKeyVVUVODBFHTUAAV-XDOYNYLZSA-O
MW831.23 g/mol
LogP13.75
Rot. Bonds44

About 2-[[2-[(Z)-docos-13-enoyl]oxy-3-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(Z)-docos-13-enoyl]oxy-3-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138284162) has the molecular formula C47H93NO8P+ and a molecular weight of 831.23 g/mol. Its IUPAC name is 2-[[2-[(Z)-docos-13-enoyl]oxy-3-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[2-[(Z)-docos-13-enoyl]oxy-3-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID138284162
Molecular FormulaC47H93NO8P+
Molecular Weight831.23 g/mol
Exact Mass830.66
IUPAC Name2-[[2-[(Z)-docos-13-enoyl]oxy-3-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C47H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h20,22,45H,6-19,21,23-44H2,1-5H3/p+1/b22-20-
InChIKeyVVUVODBFHTUAAV-XDOYNYLZSA-O
XLogP13.75
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.23
LogP ≤ 513.75
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'}

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Related Compounds

2-[[(2R)-3-[(Z)-docos-11-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52923522
2-[[(2R)-3-dodecanoyloxy-2-[(E)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134782514
2-[hydroxy-[(2R)-3-[(E)-pentadec-9-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134718577
2-[[(2R)-3-decanoyloxy-2-[(E)-docos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134754122
2-[hydroxy-[2-[(Z)-pentadec-9-enoyl]oxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138215478
2-[[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138305184
2-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-6-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313343
2-[hydroxy-[(2R)-3-[(Z)-nonadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52922996
2-[[(2S)-3-[(E)-docos-13-enoyl]oxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134785631
2-[[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138212479
2-[[(2S)-3-henicosanoyloxy-2-[(E)-hexadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134741199
2-[[(2R)-2-hexadecanoyloxy-3-octadec-9-enoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 54282614

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(Z)-docos-13-enoyl]oxy-3-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[2-[(Z)-docos-13-enoyl]oxy-3-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138284162) is 2-[[2-[(Z)-docos-13-enoyl]oxy-3-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[2-[(Z)-docos-13-enoyl]oxy-3-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[2-[(Z)-docos-13-enoyl]oxy-3-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[2-[(Z)-docos-13-enoyl]oxy-3-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is VVUVODBFHTUAAV-XDOYNYLZSA-O. The full InChI is InChI=1S/C47H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h20,22,45H,6-19,21,23-44H2,1-5H3/p+1/b22-20-.
What are the key properties of 2-[[2-[(Z)-docos-13-enoyl]oxy-3-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[2-[(Z)-docos-13-enoyl]oxy-3-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 831.23 g/mol, XLogP of 13.75, 44 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(Z)-docos-13-enoyl]oxy-3-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138284162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).