2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate

C22H47NO3S — CID 15047029

IUPAC2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C22H47NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2,3)21-22-27(24,25)26/h4-22H2,1-3H3
InChIKeyJUPJMIMHGGDQKN-UHFFFAOYSA-N
MW405.69 g/mol
LogP5.87
Rot. Bonds20

About 2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate

2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate (PubChem CID 15047029) has the molecular formula C22H47NO3S and a molecular weight of 405.69 g/mol. Its IUPAC name is 2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate.

Molecular Properties

Compound Name2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate
PubChem CID15047029
Molecular FormulaC22H47NO3S
Molecular Weight405.69 g/mol
Exact Mass405.33
IUPAC Name2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C22H47NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2,3)21-22-27(24,25)26/h4-22H2,1-3H3
InChIKeyJUPJMIMHGGDQKN-UHFFFAOYSA-N
XLogP5.87
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.69
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937
4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469
3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron
CID 101332740
didecyl(dimethyl)azanium sulfate
CID 21195390
[dodecyl(dimethyl)azaniumyl]methanesulfonate
CID 44554182
[hexadecyl(dimethyl)azaniumyl]methanesulfonate
CID 172765002
decyl-hexyl-dimethylazanium;hydron;sulfate
CID 134207388
didecyl(dimethyl)azanium;hydrogen sulfate
CID 11618701
dodecyl-dimethyl-(2-methylsulfonylethyl)azanium
CID 19926697
butyl-dimethyl-octylazanium;hydrogen sulfate
CID 122481748
propane-1-sulfonate;trihexyl(methyl)azanium
CID 87092948
dihexadecyl(dimethyl)azanium;methyl sulfate
CID 22035523

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate?
The IUPAC name of 2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate (CID 15047029) is 2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate.
What is the SMILES notation for 2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate?
The canonical SMILES for 2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCS(=O)(=O)[O-].
What is the InChIKey of 2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate?
The InChIKey is JUPJMIMHGGDQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2,3)21-22-27(24,25)26/h4-22H2,1-3H3.
What are the key properties of 2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate?
2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate has a molecular weight of 405.69 g/mol, XLogP of 5.87, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate is sourced from PubChem (CID 15047029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).