2-[hydroxy-[3-tetracontanoyloxy-2-[(Z)-tetratriacont-23-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C82H163NO8P+ — CID 164505828

IUPAC2-[hydroxy-[3-tetracontanoyloxy-2-[(Z)-tetratriacont-23-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C82H162NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-39-40-41-42-43-45-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-81(84)88-78-80(79-90-92(86,87)89-77-76-83(3,4)5)91-82(85)75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,80H,6-24,26,28-79H2,1-5H3/p+1/b27-25-
InChIKeyZQTODHZBEDRLNN-RFBIWTDZSA-O
MW1322.18 g/mol
LogP27.40
Rot. Bonds79

About 2-[hydroxy-[3-tetracontanoyloxy-2-[(Z)-tetratriacont-23-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-tetracontanoyloxy-2-[(Z)-tetratriacont-23-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164505828) has the molecular formula C82H163NO8P+ and a molecular weight of 1322.18 g/mol. Its IUPAC name is 2-[hydroxy-[3-tetracontanoyloxy-2-[(Z)-tetratriacont-23-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[3-tetracontanoyloxy-2-[(Z)-tetratriacont-23-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID164505828
Molecular FormulaC82H163NO8P+
Molecular Weight1322.18 g/mol
Exact Mass1321.21
IUPAC Name2-[hydroxy-[3-tetracontanoyloxy-2-[(Z)-tetratriacont-23-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C82H162NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-39-40-41-42-43-45-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-81(84)88-78-80(79-90-92(86,87)89-77-76-83(3,4)5)91-82(85)75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,80H,6-24,26,28-79H2,1-5H3/p+1/b27-25-
InChIKeyZQTODHZBEDRLNN-RFBIWTDZSA-O
XLogP27.40
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds79
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001322.18
LogP ≤ 527.40
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-[hydroxy-[3-tetracontanoyloxy-2-[(Z)-tetratriacont-23-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium with MolForge

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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-tetracontanoyloxy-2-[(Z)-tetratriacont-23-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[3-tetracontanoyloxy-2-[(Z)-tetratriacont-23-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 164505828) is 2-[hydroxy-[3-tetracontanoyloxy-2-[(Z)-tetratriacont-23-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[3-tetracontanoyloxy-2-[(Z)-tetratriacont-23-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[3-tetracontanoyloxy-2-[(Z)-tetratriacont-23-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[3-tetracontanoyloxy-2-[(Z)-tetratriacont-23-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is ZQTODHZBEDRLNN-RFBIWTDZSA-O. The full InChI is InChI=1S/C82H162NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-39-40-41-42-43-45-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-81(84)88-78-80(79-90-92(86,87)89-77-76-83(3,4)5)91-82(85)75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,80H,6-24,26,28-79H2,1-5H3/p+1/b27-25-.
What are the key properties of 2-[hydroxy-[3-tetracontanoyloxy-2-[(Z)-tetratriacont-23-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[3-tetracontanoyloxy-2-[(Z)-tetratriacont-23-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1322.18 g/mol, XLogP of 27.40, 79 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[3-tetracontanoyloxy-2-[(Z)-tetratriacont-23-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164505828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).