[(2R)-2-hydroxy-3-octadec-3-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C26H54NO6P — CID 163195465

IUPAC[(2R)-2-hydroxy-3-octadec-3-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
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/t26-/m1/s1
InChIKeySDNXJXOXZPVDBS-AREMUKBSSA-N
MW507.69 g/mol
LogP5.61
Rot. Bonds25

About [(2R)-2-hydroxy-3-octadec-3-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-hydroxy-3-octadec-3-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 163195465) has the molecular formula C26H54NO6P and a molecular weight of 507.69 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-octadec-3-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-octadec-3-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID163195465
Molecular FormulaC26H54NO6P
Molecular Weight507.69 g/mol
Exact Mass507.37
IUPAC Name[(2R)-2-hydroxy-3-octadec-3-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
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/t26-/m1/s1
InChIKeySDNXJXOXZPVDBS-AREMUKBSSA-N
XLogP5.61
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.69
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(2R)-2-hydroxy-3-[(E)-octadec-4-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177469489
2-[hydroxy-[(2R)-2-hydroxy-3-octadec-3-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 163195466
[2-hydroxy-3-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156963584
[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779461
[(2R)-3-[(E)-docos-13-enoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134757158
[(2R)-2-hydroxy-3-[(Z)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779465
[(2R)-3-[(Z)-icos-6-enoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87063222
2-[hydroxy-[(2R)-2-hydroxy-3-[(Z)-octadec-4-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10601712
[2-methoxy-3-[(E)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10075413
[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138218926
[2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138152902
[(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134784906

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-octadec-3-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-2-hydroxy-3-octadec-3-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 163195465) is [(2R)-2-hydroxy-3-octadec-3-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-2-hydroxy-3-octadec-3-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-2-hydroxy-3-octadec-3-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCC=CCCOC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(2R)-2-hydroxy-3-octadec-3-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is SDNXJXOXZPVDBS-AREMUKBSSA-N. 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/t26-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-octadec-3-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-2-hydroxy-3-octadec-3-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 507.69 g/mol, XLogP of 5.61, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-octadec-3-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 163195465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).