2-[hydroxy-[2-methoxy-3-(8-nonoxyoctylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium

C26H57NO6PS+ — CID 88727792

IUPAC2-[hydroxy-[2-methoxy-3-(8-nonoxyoctylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCOCCCCCCCCSCC(COP(=O)(O)OCC[N+](C)(C)C)OC
InChIInChI=1S/C26H56NO6PS/c1-6-7-8-9-10-13-16-20-31-21-17-14-11-12-15-18-23-35-25-26(30-5)24-33-34(28,29)32-22-19-27(2,3)4/h26H,6-25H2,1-5H3/p+1
InChIKeyATGLYJFORITEQI-UHFFFAOYSA-O
MW542.78 g/mol
LogP6.68
Rot. Bonds27

About 2-[hydroxy-[2-methoxy-3-(8-nonoxyoctylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-methoxy-3-(8-nonoxyoctylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 88727792) has the molecular formula C26H57NO6PS+ and a molecular weight of 542.78 g/mol. Its IUPAC name is 2-[hydroxy-[2-methoxy-3-(8-nonoxyoctylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[2-methoxy-3-(8-nonoxyoctylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID88727792
Molecular FormulaC26H57NO6PS+
Molecular Weight542.78 g/mol
Exact Mass542.36
IUPAC Name2-[hydroxy-[2-methoxy-3-(8-nonoxyoctylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCOCCCCCCCCSCC(COP(=O)(O)OCC[N+](C)(C)C)OC
InChIInChI=1S/C26H56NO6PS/c1-6-7-8-9-10-13-16-20-31-21-17-14-11-12-15-18-23-35-25-26(30-5)24-33-34(28,29)32-22-19-27(2,3)4/h26H,6-25H2,1-5H3/p+1
InChIKeyATGLYJFORITEQI-UHFFFAOYSA-O
XLogP6.68
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.78
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[hydroxy-[2-methoxy-3-(8-nonoxyoctylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

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
2-[hydroxy-[2-(2-methylsulfonylethoxy)-3-octadecylsulfanylpropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 88726765
2-[hydroxy-[2-methoxy-3-(2-oxooctadecoxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10347150
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771
2-[(2-heptacosanoyloxy-3-tridecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165313558
2-[hydroxy-(2-octadecanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165210775
2-[(3-heptacosoxy-2-pentacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165200475
2-[(3-heptacosoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165208130
2-[hydroxy-(2-tricosanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165199305

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-methoxy-3-(8-nonoxyoctylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[2-methoxy-3-(8-nonoxyoctylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 88727792) is 2-[hydroxy-[2-methoxy-3-(8-nonoxyoctylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[2-methoxy-3-(8-nonoxyoctylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[2-methoxy-3-(8-nonoxyoctylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCOCCCCCCCCSCC(COP(=O)(O)OCC[N+](C)(C)C)OC.
What is the InChIKey of 2-[hydroxy-[2-methoxy-3-(8-nonoxyoctylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is ATGLYJFORITEQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H56NO6PS/c1-6-7-8-9-10-13-16-20-31-21-17-14-11-12-15-18-23-35-25-26(30-5)24-33-34(28,29)32-22-19-27(2,3)4/h26H,6-25H2,1-5H3/p+1.
What are the key properties of 2-[hydroxy-[2-methoxy-3-(8-nonoxyoctylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[2-methoxy-3-(8-nonoxyoctylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 542.78 g/mol, XLogP of 6.68, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-methoxy-3-(8-nonoxyoctylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 88727792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).