2-[(2-ethoxy-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-triethylazanium bromide

C29H63BrNO5PS — CID 45266103

IUPAC2-[(2-ethoxy-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-triethylazanium bromide
SMILESCCCCCCCCCCCCCCCCSCC(COP(=O)(O)OCC[N+](CC)(CC)CC)OCC.[Br-]
InChIInChI=1S/C29H62NO5PS.BrH/c1-6-11-12-13-14-15-16-17-18-19-20-21-22-23-26-37-28-29(33-10-5)27-35-36(31,32)34-25-24-30(7-2,8-3)9-4;/h29H,6-28H2,1-5H3;1H
InChIKeyBNKIASZQVNHZKQ-UHFFFAOYSA-N
MW648.77 g/mol
LogP5.62
Rot. Bonds29

About 2-[(2-ethoxy-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-triethylazanium bromide

2-[(2-ethoxy-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-triethylazanium bromide (PubChem CID 45266103) has the molecular formula C29H63BrNO5PS and a molecular weight of 648.77 g/mol. Its IUPAC name is 2-[(2-ethoxy-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-triethylazanium bromide.

Molecular Properties

Compound Name2-[(2-ethoxy-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-triethylazanium bromide
PubChem CID45266103
Molecular FormulaC29H63BrNO5PS
Molecular Weight648.77 g/mol
Exact Mass647.33
IUPAC Name2-[(2-ethoxy-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-triethylazanium bromide
SMILESCCCCCCCCCCCCCCCCSCC(COP(=O)(O)OCC[N+](CC)(CC)CC)OCC.[Br-]
InChIInChI=1S/C29H62NO5PS.BrH/c1-6-11-12-13-14-15-16-17-18-19-20-21-22-23-26-37-28-29(33-10-5)27-35-36(31,32)34-25-24-30(7-2,8-3)9-4;/h29H,6-28H2,1-5H3;1H
InChIKeyBNKIASZQVNHZKQ-UHFFFAOYSA-N
XLogP5.62
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.77
LogP ≤ 55.62
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-[hydroxy-[2-(2-methylsulfonylethoxy)-3-octadecylsulfanylpropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 88726765
[(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate
CID 59819538
2-[hydroxy-[2-methoxy-3-(8-nonoxyoctylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 88727792
[(2R)-1-[butoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid
CID 10006826
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid
CID 10458833
[3-heptadecylsulfanyl-2-[2-(methanesulfonamido)ethoxy]propyl] dihydrogen phosphate
CID 88720479
[(2R)-2-dodecoxy-3-octylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177387854
2-[[(2S)-2-ethoxy-3-(hexadecanoylamino)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 6603841
2-[2,3-bis(3-tetracosylsulfanylpropanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 154706283
bis(4-dodecylsulfanylbutyl) hydrogen phosphate
CID 142701976
2-ethoxy-3-hexadecylsulfanylpropan-1-ol
CID 14282492
2-[2-ethoxycarbonyloxyoctadecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 88691775

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxy-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-triethylazanium bromide?
The IUPAC name of 2-[(2-ethoxy-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-triethylazanium bromide (CID 45266103) is 2-[(2-ethoxy-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-triethylazanium bromide.
What is the SMILES notation for 2-[(2-ethoxy-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-triethylazanium bromide?
The canonical SMILES for 2-[(2-ethoxy-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-triethylazanium bromide is CCCCCCCCCCCCCCCCSCC(COP(=O)(O)OCC[N+](CC)(CC)CC)OCC.[Br-].
What is the InChIKey of 2-[(2-ethoxy-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-triethylazanium bromide?
The InChIKey is BNKIASZQVNHZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H62NO5PS.BrH/c1-6-11-12-13-14-15-16-17-18-19-20-21-22-23-26-37-28-29(33-10-5)27-35-36(31,32)34-25-24-30(7-2,8-3)9-4;/h29H,6-28H2,1-5H3;1H.
What are the key properties of 2-[(2-ethoxy-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-triethylazanium bromide?
2-[(2-ethoxy-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-triethylazanium bromide has a molecular weight of 648.77 g/mol, XLogP of 5.62, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxy-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-triethylazanium bromide is sourced from PubChem (CID 45266103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).