ethanesulfonate;tetrabutylazanium

C18H41NO3S — CID 15046319

IUPACethanesulfonate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCS(=O)(=O)[O-]
InChIInChI=1S/C16H36N.C2H6O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-6(3,4)5/h5-16H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyJKKHUNQXHNZFFL-UHFFFAOYSA-M
MW351.60 g/mol
LogP4.56
Rot. Bonds13

About ethanesulfonate;tetrabutylazanium

ethanesulfonate;tetrabutylazanium (PubChem CID 15046319) has the molecular formula C18H41NO3S and a molecular weight of 351.60 g/mol. Its IUPAC name is ethanesulfonate;tetrabutylazanium.

Molecular Properties

Compound Nameethanesulfonate;tetrabutylazanium
PubChem CID15046319
Molecular FormulaC18H41NO3S
Molecular Weight351.60 g/mol
Exact Mass351.28
IUPAC Nameethanesulfonate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCS(=O)(=O)[O-]
InChIInChI=1S/C16H36N.C2H6O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-6(3,4)5/h5-16H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyJKKHUNQXHNZFFL-UHFFFAOYSA-M
XLogP4.56
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.60
LogP ≤ 54.56
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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Frequently Asked Questions

What is the IUPAC name of ethanesulfonate;tetrabutylazanium?
The IUPAC name of ethanesulfonate;tetrabutylazanium (CID 15046319) is ethanesulfonate;tetrabutylazanium.
What is the SMILES notation for ethanesulfonate;tetrabutylazanium?
The canonical SMILES for ethanesulfonate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.CCS(=O)(=O)[O-].
What is the InChIKey of ethanesulfonate;tetrabutylazanium?
The InChIKey is JKKHUNQXHNZFFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C2H6O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-6(3,4)5/h5-16H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of ethanesulfonate;tetrabutylazanium?
ethanesulfonate;tetrabutylazanium has a molecular weight of 351.60 g/mol, XLogP of 4.56, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonate;tetrabutylazanium is sourced from PubChem (CID 15046319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).