ethanesulfonate;tributyl(methyl)azanium

C15H35NO3S — CID 127262895

IUPACethanesulfonate;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.CCS(=O)(=O)[O-]
InChIInChI=1S/C13H30N.C2H6O3S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-2-6(3,4)5/h5-13H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeySBWDEEDTCZJVDG-UHFFFAOYSA-M
MW309.52 g/mol
LogP3.38
Rot. Bonds10

About ethanesulfonate;tributyl(methyl)azanium

ethanesulfonate;tributyl(methyl)azanium (PubChem CID 127262895) has the molecular formula C15H35NO3S and a molecular weight of 309.52 g/mol. Its IUPAC name is ethanesulfonate;tributyl(methyl)azanium.

Molecular Properties

Compound Nameethanesulfonate;tributyl(methyl)azanium
PubChem CID127262895
Molecular FormulaC15H35NO3S
Molecular Weight309.52 g/mol
Exact Mass309.23
IUPAC Nameethanesulfonate;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.CCS(=O)(=O)[O-]
InChIInChI=1S/C13H30N.C2H6O3S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-2-6(3,4)5/h5-13H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeySBWDEEDTCZJVDG-UHFFFAOYSA-M
XLogP3.38
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methanol;bis(tributyl(methyl)azanium);sulfate
CID 173098043
2-aminoethanesulfonate;tributyl(methyl)azanium
CID 127262881
bis(decyl-methyl-dioctylazanium);sulfate
CID 175748947
propane-1-sulfonate;trihexyl(methyl)azanium
CID 87092948
dibutyl-methyl-pentylazanium
CID 21452154
aluminum;tributyl(methyl)azanium;tetrachloride
CID 173050889
bis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate
CID 175018005
bis(diethyl-heptyl-methylazanium);hydrazine;bis(trifluoromethanesulfonate)
CID 160864874
iridium;methyl-pentyl-dipropylazanium;bis(trifluoromethanesulfonate)
CID 160744281
bis(tributyl(methyl)azanium);bis(trifluoromethylsulfonylazanide)
CID 175848486
butyl-dodecyl-methyl-octylazanium
CID 71382086
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;tributyl(methyl)azanium
CID 21079924

Frequently Asked Questions

What is the IUPAC name of ethanesulfonate;tributyl(methyl)azanium?
The IUPAC name of ethanesulfonate;tributyl(methyl)azanium (CID 127262895) is ethanesulfonate;tributyl(methyl)azanium.
What is the SMILES notation for ethanesulfonate;tributyl(methyl)azanium?
The canonical SMILES for ethanesulfonate;tributyl(methyl)azanium is CCCC[N+](C)(CCCC)CCCC.CCS(=O)(=O)[O-].
What is the InChIKey of ethanesulfonate;tributyl(methyl)azanium?
The InChIKey is SBWDEEDTCZJVDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H30N.C2H6O3S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-2-6(3,4)5/h5-13H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of ethanesulfonate;tributyl(methyl)azanium?
ethanesulfonate;tributyl(methyl)azanium has a molecular weight of 309.52 g/mol, XLogP of 3.38, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonate;tributyl(methyl)azanium is sourced from PubChem (CID 127262895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).