2-[hydroxy-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium

C21H47NO6PS+ — CID 101469769

IUPAC2-[hydroxy-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OCCOCCOCCCCCCCCCCCCS
InChIInChI=1S/C21H46NO6PS/c1-22(2,3)14-16-27-29(23,24)28-20-19-26-18-17-25-15-12-10-8-6-4-5-7-9-11-13-21-30/h4-21H2,1-3H3,(H-,23,24,30)/p+1
InChIKeyJMNWUISSAFLNRH-UHFFFAOYSA-O
MW472.65 g/mol
LogP4.69
Rot. Bonds23

About 2-[hydroxy-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 101469769) has the molecular formula C21H47NO6PS+ and a molecular weight of 472.65 g/mol. Its IUPAC name is 2-[hydroxy-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID101469769
Molecular FormulaC21H47NO6PS+
Molecular Weight472.65 g/mol
Exact Mass472.29
IUPAC Name2-[hydroxy-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OCCOCCOCCCCCCCCCCCCS
InChIInChI=1S/C21H46NO6PS/c1-22(2,3)14-16-27-29(23,24)28-20-19-26-18-17-25-15-12-10-8-6-4-5-7-9-11-13-21-30/h4-21H2,1-3H3,(H-,23,24,30)/p+1
InChIKeyJMNWUISSAFLNRH-UHFFFAOYSA-O
XLogP4.69
TPSA74.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.65
LogP ≤ 54.69
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 100986698
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858
2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium
CID 10580825
bis(2-decoxyethyl) hydrogen phosphate
CID 13261719
bis(2-octadecoxyethyl) hydrogen phosphate
CID 57299614
2-[hydroxy(2-prop-2-enoxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 22568162
trimethyl-[2-[methyl(2-tridecoxyethoxy)phosphoryl]oxyethyl]azanium
CID 91488158
2-[[(2R)-2,3-bis(11-sulfanylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 22841545
2-[[(2R)-2-amino-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11813200
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771
2-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 67502629

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium (CID 101469769) is 2-[hydroxy-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOP(=O)(O)OCCOCCOCCCCCCCCCCCCS.
What is the InChIKey of 2-[hydroxy-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is JMNWUISSAFLNRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H46NO6PS/c1-22(2,3)14-16-27-29(23,24)28-20-19-26-18-17-25-15-12-10-8-6-4-5-7-9-11-13-21-30/h4-21H2,1-3H3,(H-,23,24,30)/p+1.
What are the key properties of 2-[hydroxy-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 472.65 g/mol, XLogP of 4.69, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 101469769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).