2-[hydroxy-[3-icosanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C47H93NO8P+ — CID 138278762

IUPAC2-[hydroxy-[3-icosanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C47H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h23,25,45H,6-22,24,26-44H2,1-5H3/p+1/b25-23-
InChIKeyVFDFGNSSBZZNDO-BZZOAKBMSA-O
MW831.23 g/mol
LogP13.75
Rot. Bonds44

About 2-[hydroxy-[3-icosanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-icosanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138278762) has the molecular formula C47H93NO8P+ and a molecular weight of 831.23 g/mol. Its IUPAC name is 2-[hydroxy-[3-icosanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[3-icosanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID138278762
Molecular FormulaC47H93NO8P+
Molecular Weight831.23 g/mol
Exact Mass830.66
IUPAC Name2-[hydroxy-[3-icosanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C47H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h23,25,45H,6-22,24,26-44H2,1-5H3/p+1/b25-23-
InChIKeyVFDFGNSSBZZNDO-BZZOAKBMSA-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-[hydroxy-[3-icosanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[3-icosanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138278762) is 2-[hydroxy-[3-icosanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[3-icosanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[3-icosanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[3-icosanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is VFDFGNSSBZZNDO-BZZOAKBMSA-O. The full InChI is InChI=1S/C47H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h23,25,45H,6-22,24,26-44H2,1-5H3/p+1/b25-23-.
What are the key properties of 2-[hydroxy-[3-icosanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[3-icosanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]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-[hydroxy-[3-icosanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138278762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).