2-[(2-benzyl-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

C31H59NO4PS+ — CID 13118110

IUPAC2-[(2-benzyl-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCSCC(COP(=O)(O)OCC[N+](C)(C)C)Cc1ccccc1
InChIInChI=1S/C31H58NO4PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-38-29-31(27-30-22-19-18-20-23-30)28-36-37(33,34)35-25-24-32(2,3)4/h18-20,22-23,31H,5-17,21,24-29H2,1-4H3/p+1
InChIKeyIGQPXAAKHSYLRM-UHFFFAOYSA-O
MW572.86 g/mol
LogP8.90
Rot. Bonds26

About 2-[(2-benzyl-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[(2-benzyl-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 13118110) has the molecular formula C31H59NO4PS+ and a molecular weight of 572.86 g/mol. Its IUPAC name is 2-[(2-benzyl-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(2-benzyl-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID13118110
Molecular FormulaC31H59NO4PS+
Molecular Weight572.86 g/mol
Exact Mass572.39
IUPAC Name2-[(2-benzyl-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCSCC(COP(=O)(O)OCC[N+](C)(C)C)Cc1ccccc1
InChIInChI=1S/C31H58NO4PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-38-29-31(27-30-22-19-18-20-23-30)28-36-37(33,34)35-25-24-32(2,3)4/h18-20,22-23,31H,5-17,21,24-29H2,1-4H3/p+1
InChIKeyIGQPXAAKHSYLRM-UHFFFAOYSA-O
XLogP8.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.86
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[hydroxy-[2-(2-methylsulfonylethoxy)-3-octadecylsulfanylpropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 88726765
2-[hydroxy-(3-octoxy-2-octylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 10097395
2-[hydroxy-[(2R)-2-hydroxy-3-(2-tetradecylsulfanylacetyl)oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 46216822
2-[2,3-bis(3-tetracosylsulfanylpropanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 154706283
2-[2,2-di(hexadecanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 100922657
2-[[(2R)-2,3-bis(10-phenyldecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 100939635
2-[hydroxy-[2-(3-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 142741390
2-[[(2R)-2,3-bis[6-(4-hexylphenyl)hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101175099
2-[(2-ethoxy-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-triethylazanium bromide
CID 45266103
2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 142741366
2-[hydroxy-[(2S)-3-hydroxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 18605430

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(2-benzyl-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 13118110) is 2-[(2-benzyl-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(2-benzyl-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(2-benzyl-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCSCC(COP(=O)(O)OCC[N+](C)(C)C)Cc1ccccc1.
What is the InChIKey of 2-[(2-benzyl-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is IGQPXAAKHSYLRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H58NO4PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-38-29-31(27-30-22-19-18-20-23-30)28-36-37(33,34)35-25-24-32(2,3)4/h18-20,22-23,31H,5-17,21,24-29H2,1-4H3/p+1.
What are the key properties of 2-[(2-benzyl-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[(2-benzyl-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 572.86 g/mol, XLogP of 8.90, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 13118110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).