2-[hydroxy-[(2R)-2-icosanoyloxy-3-octanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C36H73NO8P+ — CID 5313810

IUPAC2-[hydroxy-[(2R)-2-icosanoyloxy-3-octanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C36H72NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29-36(39)45-34(32-42-35(38)28-26-24-11-9-7-2)33-44-46(40,41)43-31-30-37(3,4)5/h34H,6-33H2,1-5H3/p+1/t34-/m1/s1
InChIKeyCZRAKHCOCLXIGZ-UUWRZZSWSA-O
MW678.95 g/mol
LogP9.68
Rot. Bonds34

About 2-[hydroxy-[(2R)-2-icosanoyloxy-3-octanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-icosanoyloxy-3-octanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 5313810) has the molecular formula C36H73NO8P+ and a molecular weight of 678.95 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-icosanoyloxy-3-octanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(2R)-2-icosanoyloxy-3-octanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID5313810
Molecular FormulaC36H73NO8P+
Molecular Weight678.95 g/mol
Exact Mass678.51
IUPAC Name2-[hydroxy-[(2R)-2-icosanoyloxy-3-octanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C36H72NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29-36(39)45-34(32-42-35(38)28-26-24-11-9-7-2)33-44-46(40,41)43-31-30-37(3,4)5/h34H,6-33H2,1-5H3/p+1/t34-/m1/s1
InChIKeyCZRAKHCOCLXIGZ-UUWRZZSWSA-O
XLogP9.68
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.95
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-icosanoyloxy-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52922968
2-[(2-dodecanoyloxy-3-henicosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384239
2-[hydroxy-(3-tridecanoyloxy-2-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313059
2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134719410
2-[hydroxy-[(2S)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172869023
2-[(3-dodecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313038
2-[[(2R)-2-henicosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313071
2-[hydroxy-[(2S)-3-octanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172643909
2-[(2-hexadecanoyloxy-3-tetratriacontanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384276
2-[[(2R)-3-hexadecanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 71668394
2-[(3-hexanoyloxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313802
2-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313075

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-2-icosanoyloxy-3-octanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(2R)-2-icosanoyloxy-3-octanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 5313810) is 2-[hydroxy-[(2R)-2-icosanoyloxy-3-octanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(2R)-2-icosanoyloxy-3-octanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(2R)-2-icosanoyloxy-3-octanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[(2R)-2-icosanoyloxy-3-octanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is CZRAKHCOCLXIGZ-UUWRZZSWSA-O. The full InChI is InChI=1S/C36H72NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29-36(39)45-34(32-42-35(38)28-26-24-11-9-7-2)33-44-46(40,41)43-31-30-37(3,4)5/h34H,6-33H2,1-5H3/p+1/t34-/m1/s1.
What are the key properties of 2-[hydroxy-[(2R)-2-icosanoyloxy-3-octanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(2R)-2-icosanoyloxy-3-octanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 678.95 g/mol, XLogP of 9.68, 34 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(2R)-2-icosanoyloxy-3-octanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 5313810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).