2-[hydroxy-[2-(2-methylsulfonylethoxy)-3-octadecylsulfanylpropoxy]phosphoryl]oxyethyl-trimethylazanium

C29H63NO7PS2+ — CID 88726765

IUPAC2-[hydroxy-[2-(2-methylsulfonylethoxy)-3-octadecylsulfanylpropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCSCC(COP(=O)(O)OCC[N+](C)(C)C)OCCS(C)(=O)=O
InChIInChI=1S/C29H62NO7PS2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-39-28-29(35-24-26-40(5,33)34)27-37-38(31,32)36-23-22-30(2,3)4/h29H,6-28H2,1-5H3/p+1
InChIKeyIQWPERMNIPDUED-UHFFFAOYSA-O
MW632.93 g/mol
LogP7.25
Rot. Bonds30

About 2-[hydroxy-[2-(2-methylsulfonylethoxy)-3-octadecylsulfanylpropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-(2-methylsulfonylethoxy)-3-octadecylsulfanylpropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 88726765) has the molecular formula C29H63NO7PS2+ and a molecular weight of 632.93 g/mol. Its IUPAC name is 2-[hydroxy-[2-(2-methylsulfonylethoxy)-3-octadecylsulfanylpropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[2-(2-methylsulfonylethoxy)-3-octadecylsulfanylpropoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID88726765
Molecular FormulaC29H63NO7PS2+
Molecular Weight632.93 g/mol
Exact Mass632.38
IUPAC Name2-[hydroxy-[2-(2-methylsulfonylethoxy)-3-octadecylsulfanylpropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCSCC(COP(=O)(O)OCC[N+](C)(C)C)OCCS(C)(=O)=O
InChIInChI=1S/C29H62NO7PS2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-39-28-29(35-24-26-40(5,33)34)27-37-38(31,32)36-23-22-30(2,3)4/h29H,6-28H2,1-5H3/p+1
InChIKeyIQWPERMNIPDUED-UHFFFAOYSA-O
XLogP7.25
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.93
LogP ≤ 57.25
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-[2-methoxy-3-(8-nonoxyoctylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 88727792
2-[(2-ethoxy-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-triethylazanium bromide
CID 45266103
[(2R)-2-dodecoxy-3-octylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177387854
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771
2-[2,3-bis(3-tetracosylsulfanylpropanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 154706283
[(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate
CID 59819538
2-[hydroxy-[(2R)-2-hydroxy-3-(2-tetradecylsulfanylacetyl)oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 46216822
2-[[3-(decanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 514210
2-[[(2R)-3-hexadecanoyloxy-2-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 135397771
2-[(2-benzyl-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13118110
2-[hydroxy-[(2S)-3-hydroxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 18605430
2-[[(2R)-2-(6-carboxyhexoxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87144070

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-(2-methylsulfonylethoxy)-3-octadecylsulfanylpropoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[2-(2-methylsulfonylethoxy)-3-octadecylsulfanylpropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 88726765) is 2-[hydroxy-[2-(2-methylsulfonylethoxy)-3-octadecylsulfanylpropoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[2-(2-methylsulfonylethoxy)-3-octadecylsulfanylpropoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[2-(2-methylsulfonylethoxy)-3-octadecylsulfanylpropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCSCC(COP(=O)(O)OCC[N+](C)(C)C)OCCS(C)(=O)=O.
What is the InChIKey of 2-[hydroxy-[2-(2-methylsulfonylethoxy)-3-octadecylsulfanylpropoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is IQWPERMNIPDUED-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H62NO7PS2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-39-28-29(35-24-26-40(5,33)34)27-37-38(31,32)36-23-22-30(2,3)4/h29H,6-28H2,1-5H3/p+1.
What are the key properties of 2-[hydroxy-[2-(2-methylsulfonylethoxy)-3-octadecylsulfanylpropoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[2-(2-methylsulfonylethoxy)-3-octadecylsulfanylpropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 632.93 g/mol, XLogP of 7.25, 30 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-(2-methylsulfonylethoxy)-3-octadecylsulfanylpropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 88726765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).