2-[hydroxy-[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C26H53NO7P+ — CID 5313987

IUPAC2-[hydroxy-[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12+
InChIKeyYAMUFBLWGFFICM-OUKQBFOZSA-O
MW522.68 g/mol
LogP5.77
Rot. Bonds24

About 2-[hydroxy-[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 5313987) has the molecular formula C26H53NO7P+ and a molecular weight of 522.68 g/mol. Its IUPAC name is 2-[hydroxy-[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID5313987
Molecular FormulaC26H53NO7P+
Molecular Weight522.68 g/mol
Exact Mass522.36
IUPAC Name2-[hydroxy-[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12+
InChIKeyYAMUFBLWGFFICM-OUKQBFOZSA-O
XLogP5.77
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 55.77
H-Bond Donors ≤ 52
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

2-[hydroxy-[(2R)-2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313986
2-[[3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138204502
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-[hydroxy-[(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313990
2-[hydroxy-[(2R)-2-hydroxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134720305
2-[hydroxy-[(2R)-2-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 124519215
2-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 3045267
2-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138138810
2-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313974
2-[hydroxy-[(2R)-2-hydroxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313977
2-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 53480474

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 5313987) is 2-[hydroxy-[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is YAMUFBLWGFFICM-OUKQBFOZSA-O. The full InChI is InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12+.
What are the key properties of 2-[hydroxy-[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 522.68 g/mol, XLogP of 5.77, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 5313987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).