2-hydroxyethyl-(2-methoxysulfonyloxyethyl)-dimethylazanium;octadecanoate

C25H53NO7S — CID 87410905

IUPAC2-hydroxyethyl-(2-methoxysulfonyloxyethyl)-dimethylazanium;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].COS(=O)(=O)OCC[N+](C)(C)CCO
InChIInChI=1S/C18H36O2.C7H18NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-8(2,4-6-9)5-7-13-14(10,11)12-3/h2-17H2,1H3,(H,19,20);9H,4-7H2,1-3H3/q;+1/p-1
InChIKeyLQDIYIHKWHUWTR-UHFFFAOYSA-M
MW511.77 g/mol
LogP3.96
Rot. Bonds23

About 2-hydroxyethyl-(2-methoxysulfonyloxyethyl)-dimethylazanium;octadecanoate

2-hydroxyethyl-(2-methoxysulfonyloxyethyl)-dimethylazanium;octadecanoate (PubChem CID 87410905) has the molecular formula C25H53NO7S and a molecular weight of 511.77 g/mol. Its IUPAC name is 2-hydroxyethyl-(2-methoxysulfonyloxyethyl)-dimethylazanium;octadecanoate.

Molecular Properties

Compound Name2-hydroxyethyl-(2-methoxysulfonyloxyethyl)-dimethylazanium;octadecanoate
PubChem CID87410905
Molecular FormulaC25H53NO7S
Molecular Weight511.77 g/mol
Exact Mass511.35
IUPAC Name2-hydroxyethyl-(2-methoxysulfonyloxyethyl)-dimethylazanium;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].COS(=O)(=O)OCC[N+](C)(C)CCO
InChIInChI=1S/C18H36O2.C7H18NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-8(2,4-6-9)5-7-13-14(10,11)12-3/h2-17H2,1H3,(H,19,20);9H,4-7H2,1-3H3/q;+1/p-1
InChIKeyLQDIYIHKWHUWTR-UHFFFAOYSA-M
XLogP3.96
TPSA112.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.77
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

hexadecanoate;2-methoxysulfonyloxyethyl(trimethyl)azanium
CID 87410901
dimethyl(dioctadecyl)azanium;dodecanoate
CID 20560140
dihexadecyl(dimethyl)azanium;dodecanoate
CID 18702866
8-[decyl(dimethyl)azaniumyl]octanoate
CID 175686111
bis(2-hydroxyethyl)-(2-methoxysulfonyloxyethyl)-methylazanium
CID 87410375
2-[2-[dimethyl(octadecyl)azaniumyl]ethoxysulfonyloxy]ethyl-dimethyl-octadecylazanium
CID 87317186
aluminum;lithium;tetrakis(octadecanoate)
CID 159733427
bis(2-hydroxyethyl)-methyl-octadecylazanium;dimethyl sulfate
CID 87899809
sodium;dimethyl(dioctadecyl)azanium;octadecanoate;chloride
CID 175319979
butan-1-ol;bis(octadecanoate);titanium(2+)
CID 158035093
hexadecanoate;tetramethylazanium
CID 14251637
tetrasilver;tetrakis(decanoate)
CID 173175314

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-(2-methoxysulfonyloxyethyl)-dimethylazanium;octadecanoate?
The IUPAC name of 2-hydroxyethyl-(2-methoxysulfonyloxyethyl)-dimethylazanium;octadecanoate (CID 87410905) is 2-hydroxyethyl-(2-methoxysulfonyloxyethyl)-dimethylazanium;octadecanoate.
What is the SMILES notation for 2-hydroxyethyl-(2-methoxysulfonyloxyethyl)-dimethylazanium;octadecanoate?
The canonical SMILES for 2-hydroxyethyl-(2-methoxysulfonyloxyethyl)-dimethylazanium;octadecanoate is CCCCCCCCCCCCCCCCCC(=O)[O-].COS(=O)(=O)OCC[N+](C)(C)CCO.
What is the InChIKey of 2-hydroxyethyl-(2-methoxysulfonyloxyethyl)-dimethylazanium;octadecanoate?
The InChIKey is LQDIYIHKWHUWTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36O2.C7H18NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-8(2,4-6-9)5-7-13-14(10,11)12-3/h2-17H2,1H3,(H,19,20);9H,4-7H2,1-3H3/q;+1/p-1.
What are the key properties of 2-hydroxyethyl-(2-methoxysulfonyloxyethyl)-dimethylazanium;octadecanoate?
2-hydroxyethyl-(2-methoxysulfonyloxyethyl)-dimethylazanium;octadecanoate has a molecular weight of 511.77 g/mol, XLogP of 3.96, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-(2-methoxysulfonyloxyethyl)-dimethylazanium;octadecanoate is sourced from PubChem (CID 87410905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).