2-[hydroxy-[(2R)-2-octadeca-2,4,6-trienoyloxy-3-octadec-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C44H81NO8P+ — CID 175960848

IUPAC2-[hydroxy-[(2R)-2-octadeca-2,4,6-trienoyloxy-3-octadec-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCC=CC=CC=CC(=O)O[C@H](COC(=O)C=CCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h27,29,31,33-37,42H,6-26,28,30,32,38-41H2,1-5H3/p+1/t42-/m1/s1
InChIKeyRDMOOZXSPLMMDM-HUESYALOSA-O
MW783.11 g/mol
LogP11.91
Rot. Bonds38

About 2-[hydroxy-[(2R)-2-octadeca-2,4,6-trienoyloxy-3-octadec-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-octadeca-2,4,6-trienoyloxy-3-octadec-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 175960848) has the molecular formula C44H81NO8P+ and a molecular weight of 783.11 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-octadeca-2,4,6-trienoyloxy-3-octadec-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(2R)-2-octadeca-2,4,6-trienoyloxy-3-octadec-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID175960848
Molecular FormulaC44H81NO8P+
Molecular Weight783.11 g/mol
Exact Mass782.57
IUPAC Name2-[hydroxy-[(2R)-2-octadeca-2,4,6-trienoyloxy-3-octadec-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCC=CC=CC=CC(=O)O[C@H](COC(=O)C=CCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h27,29,31,33-37,42H,6-26,28,30,32,38-41H2,1-5H3/p+1/t42-/m1/s1
InChIKeyRDMOOZXSPLMMDM-HUESYALOSA-O
XLogP11.91
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.11
LogP ≤ 511.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-2,3-di(icosa-2,4,6,8,10,12-hexaenoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 151168003
2-[[(2S)-2,3-bis[[(2E,4E)-icosa-2,4-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313628
2-[hydroxy-[(2R)-2-icosanoyloxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134783796
[(2R)-2-octadeca-2,4,6-trienoyloxy-3-octadec-2-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 175960847
2-[hydroxy-[(2S)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134761225
2-[hydroxy-[(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134719277
2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134750030
2-[hydroxy-[(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134730336
[(2R)-2,3-di(docosa-2,4,6,8,10,12-hexaenoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87082298
2-[[(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134771223
2-[hydroxy-[(2R)-3-hydroxy-2-icos-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 175882518
2-[[(2R)-3-henicosanoyloxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134756664

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-2-octadeca-2,4,6-trienoyloxy-3-octadec-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(2R)-2-octadeca-2,4,6-trienoyloxy-3-octadec-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 175960848) is 2-[hydroxy-[(2R)-2-octadeca-2,4,6-trienoyloxy-3-octadec-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(2R)-2-octadeca-2,4,6-trienoyloxy-3-octadec-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(2R)-2-octadeca-2,4,6-trienoyloxy-3-octadec-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCC=CC=CC=CC(=O)O[C@H](COC(=O)C=CCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[(2R)-2-octadeca-2,4,6-trienoyloxy-3-octadec-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is RDMOOZXSPLMMDM-HUESYALOSA-O. The full InChI is InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h27,29,31,33-37,42H,6-26,28,30,32,38-41H2,1-5H3/p+1/t42-/m1/s1.
What are the key properties of 2-[hydroxy-[(2R)-2-octadeca-2,4,6-trienoyloxy-3-octadec-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(2R)-2-octadeca-2,4,6-trienoyloxy-3-octadec-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 783.11 g/mol, XLogP of 11.91, 38 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(2R)-2-octadeca-2,4,6-trienoyloxy-3-octadec-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 175960848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).