2-[hydroxy-(3-octoxy-2-octylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium

C24H53NO5PS+ — CID 10097395

IUPAC2-[hydroxy-(3-octoxy-2-octylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)SCCCCCCCC
InChIInChI=1S/C24H52NO5PS/c1-6-8-10-12-14-16-19-28-22-24(32-21-17-15-13-11-9-7-2)23-30-31(26,27)29-20-18-25(3,4)5/h24H,6-23H2,1-5H3/p+1
InChIKeyBWGNHRJBHCUOJK-UHFFFAOYSA-O
MW498.73 g/mol
LogP6.67
Rot. Bonds24

About 2-[hydroxy-(3-octoxy-2-octylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-(3-octoxy-2-octylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 10097395) has the molecular formula C24H53NO5PS+ and a molecular weight of 498.73 g/mol. Its IUPAC name is 2-[hydroxy-(3-octoxy-2-octylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-(3-octoxy-2-octylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID10097395
Molecular FormulaC24H53NO5PS+
Molecular Weight498.73 g/mol
Exact Mass498.34
IUPAC Name2-[hydroxy-(3-octoxy-2-octylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)SCCCCCCCC
InChIInChI=1S/C24H52NO5PS/c1-6-8-10-12-14-16-19-28-22-24(32-21-17-15-13-11-9-7-2)23-30-31(26,27)29-20-18-25(3,4)5/h24H,6-23H2,1-5H3/p+1
InChIKeyBWGNHRJBHCUOJK-UHFFFAOYSA-O
XLogP6.67
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.73
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[(2R)-2-amino-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11813200
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
2-[hydroxy-[2-methoxy-3-(8-nonoxyoctylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 88727792
2-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470
2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165231518
2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 87062997
2-[hydroxy-(3-nonadecoxy-2-tridecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165270001
2-[hydroxy-[(2R)-3-octadecoxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 53481718
2-[(3-dodecoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165295623
2-[(3-hexadecoxy-2-icosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10078942
2-[(3-heptacosoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165208130

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(3-octoxy-2-octylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-(3-octoxy-2-octylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium (CID 10097395) is 2-[hydroxy-(3-octoxy-2-octylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-(3-octoxy-2-octylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-(3-octoxy-2-octylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)SCCCCCCCC.
What is the InChIKey of 2-[hydroxy-(3-octoxy-2-octylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is BWGNHRJBHCUOJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H52NO5PS/c1-6-8-10-12-14-16-19-28-22-24(32-21-17-15-13-11-9-7-2)23-30-31(26,27)29-20-18-25(3,4)5/h24H,6-23H2,1-5H3/p+1.
What are the key properties of 2-[hydroxy-(3-octoxy-2-octylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-(3-octoxy-2-octylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 498.73 g/mol, XLogP of 6.67, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(3-octoxy-2-octylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 10097395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).