2-[hydroxy-[(2R)-2-hydroxy-3-octadec-3-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C26H55NO6P+ — CID 163195466

IUPAC2-[hydroxy-[(2R)-2-hydroxy-3-octadec-3-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCC=CCCOC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C26H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h18-19,26,28H,5-17,20-25H2,1-4H3/p+1/t26-/m1/s1
InChIKeySDNXJXOXZPVDBS-AREMUKBSSA-O
MW508.70 g/mol
LogP6.24
Rot. Bonds25

About 2-[hydroxy-[(2R)-2-hydroxy-3-octadec-3-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-hydroxy-3-octadec-3-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 163195466) has the molecular formula C26H55NO6P+ and a molecular weight of 508.70 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-hydroxy-3-octadec-3-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(2R)-2-hydroxy-3-octadec-3-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID163195466
Molecular FormulaC26H55NO6P+
Molecular Weight508.70 g/mol
Exact Mass508.38
IUPAC Name2-[hydroxy-[(2R)-2-hydroxy-3-octadec-3-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCC=CCCOC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C26H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h18-19,26,28H,5-17,20-25H2,1-4H3/p+1/t26-/m1/s1
InChIKeySDNXJXOXZPVDBS-AREMUKBSSA-O
XLogP6.24
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[hydroxy-[(2R)-2-hydroxy-3-[(Z)-octadec-4-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10601712
[(2R)-2-hydroxy-3-octadec-3-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 163195465
2-[hydroxy-[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313987
2-[hydroxy-[(2R)-2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313986
2-[[(2R)-3-[(Z)-heptadec-10-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 42607443
2-[hydroxy-[(2R)-2-hydroxy-3-icos-13-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 163188127
2-[[3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138204502
2-[[(2R)-3-henicos-10-enoxy-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 91102329
2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 87062997
2-[hydroxy-[(2R)-2-methoxy-3-tetracos-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 90983675
2-[hydroxy-[(2R)-2-methoxy-3-nonadec-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 91478791
[(2R)-2-hydroxy-3-[(E)-octadec-4-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177469489

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-2-hydroxy-3-octadec-3-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(2R)-2-hydroxy-3-octadec-3-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 163195466) is 2-[hydroxy-[(2R)-2-hydroxy-3-octadec-3-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(2R)-2-hydroxy-3-octadec-3-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(2R)-2-hydroxy-3-octadec-3-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCC=CCCOC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[(2R)-2-hydroxy-3-octadec-3-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is SDNXJXOXZPVDBS-AREMUKBSSA-O. The full InChI is InChI=1S/C26H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h18-19,26,28H,5-17,20-25H2,1-4H3/p+1/t26-/m1/s1.
What are the key properties of 2-[hydroxy-[(2R)-2-hydroxy-3-octadec-3-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(2R)-2-hydroxy-3-octadec-3-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 508.70 g/mol, XLogP of 6.24, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(2R)-2-hydroxy-3-octadec-3-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 163195466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).