2-[hydroxy-[2-[(Z)-tetratriacont-23-enoyl]oxy-3-tritetracontanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C85H169NO8P+ — CID 164510086

IUPAC2-[hydroxy-[2-[(Z)-tetratriacont-23-enoyl]oxy-3-tritetracontanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C85H168NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-39-40-41-42-43-44-45-46-48-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-84(87)91-81-83(82-93-95(89,90)92-80-79-86(3,4)5)94-85(88)78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-47-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,83H,6-24,26,28-82H2,1-5H3/p+1/b27-25-
InChIKeyZZALDNPNVRWCTG-RFBIWTDZSA-O
MW1364.26 g/mol
LogP28.57
Rot. Bonds82

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

2-[hydroxy-[2-[(Z)-tetratriacont-23-enoyl]oxy-3-tritetracontanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164510086) has the molecular formula C85H169NO8P+ and a molecular weight of 1364.26 g/mol. Its IUPAC name is 2-[hydroxy-[2-[(Z)-tetratriacont-23-enoyl]oxy-3-tritetracontanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[2-[(Z)-tetratriacont-23-enoyl]oxy-3-tritetracontanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID164510086
Molecular FormulaC85H169NO8P+
Molecular Weight1364.26 g/mol
Exact Mass1363.26
IUPAC Name2-[hydroxy-[2-[(Z)-tetratriacont-23-enoyl]oxy-3-tritetracontanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C85H168NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-39-40-41-42-43-44-45-46-48-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-84(87)91-81-83(82-93-95(89,90)92-80-79-86(3,4)5)94-85(88)78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-47-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,83H,6-24,26,28-82H2,1-5H3/p+1/b27-25-
InChIKeyZZALDNPNVRWCTG-RFBIWTDZSA-O
XLogP28.57
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds82
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001364.26
LogP ≤ 528.57
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-[2-[(Z)-tetratriacont-23-enoyl]oxy-3-tritetracontanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[2-[(Z)-tetratriacont-23-enoyl]oxy-3-tritetracontanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[2-[(Z)-tetratriacont-23-enoyl]oxy-3-tritetracontanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 164510086) is 2-[hydroxy-[2-[(Z)-tetratriacont-23-enoyl]oxy-3-tritetracontanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[2-[(Z)-tetratriacont-23-enoyl]oxy-3-tritetracontanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[2-[(Z)-tetratriacont-23-enoyl]oxy-3-tritetracontanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[2-[(Z)-tetratriacont-23-enoyl]oxy-3-tritetracontanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is ZZALDNPNVRWCTG-RFBIWTDZSA-O. The full InChI is InChI=1S/C85H168NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-39-40-41-42-43-44-45-46-48-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-84(87)91-81-83(82-93-95(89,90)92-80-79-86(3,4)5)94-85(88)78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-47-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,83H,6-24,26,28-82H2,1-5H3/p+1/b27-25-.
What are the key properties of 2-[hydroxy-[2-[(Z)-tetratriacont-23-enoyl]oxy-3-tritetracontanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[2-[(Z)-tetratriacont-23-enoyl]oxy-3-tritetracontanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1364.26 g/mol, XLogP of 28.57, 82 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-[(Z)-tetratriacont-23-enoyl]oxy-3-tritetracontanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164510086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).