decyl(triethyl)azanium;ethenesulfonate

C18H39NO3S — CID 87909340

IUPACdecyl(triethyl)azanium;ethenesulfonate
SMILESC=CS(=O)(=O)[O-].CCCCCCCCCC[N+](CC)(CC)CC
InChIInChI=1S/C16H36N.C2H4O3S/c1-5-9-10-11-12-13-14-15-16-17(6-2,7-3)8-4;1-2-6(3,4)5/h5-16H2,1-4H3;2H,1H2,(H,3,4,5)/q+1;/p-1
InChIKeyDFBUDMTYEZTMIB-UHFFFAOYSA-M
MW349.58 g/mol
LogP4.68
Rot. Bonds13

About decyl(triethyl)azanium;ethenesulfonate

decyl(triethyl)azanium;ethenesulfonate (PubChem CID 87909340) has the molecular formula C18H39NO3S and a molecular weight of 349.58 g/mol. Its IUPAC name is decyl(triethyl)azanium;ethenesulfonate.

Molecular Properties

Compound Namedecyl(triethyl)azanium;ethenesulfonate
PubChem CID87909340
Molecular FormulaC18H39NO3S
Molecular Weight349.58 g/mol
Exact Mass349.27
IUPAC Namedecyl(triethyl)azanium;ethenesulfonate
SMILESC=CS(=O)(=O)[O-].CCCCCCCCCC[N+](CC)(CC)CC
InChIInChI=1S/C16H36N.C2H4O3S/c1-5-9-10-11-12-13-14-15-16-17(6-2,7-3)8-4;1-2-6(3,4)5/h5-16H2,1-4H3;2H,1H2,(H,3,4,5)/q+1;/p-1
InChIKeyDFBUDMTYEZTMIB-UHFFFAOYSA-M
XLogP4.68
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.58
LogP ≤ 54.68
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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Frequently Asked Questions

What is the IUPAC name of decyl(triethyl)azanium;ethenesulfonate?
The IUPAC name of decyl(triethyl)azanium;ethenesulfonate (CID 87909340) is decyl(triethyl)azanium;ethenesulfonate.
What is the SMILES notation for decyl(triethyl)azanium;ethenesulfonate?
The canonical SMILES for decyl(triethyl)azanium;ethenesulfonate is C=CS(=O)(=O)[O-].CCCCCCCCCC[N+](CC)(CC)CC.
What is the InChIKey of decyl(triethyl)azanium;ethenesulfonate?
The InChIKey is DFBUDMTYEZTMIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C2H4O3S/c1-5-9-10-11-12-13-14-15-16-17(6-2,7-3)8-4;1-2-6(3,4)5/h5-16H2,1-4H3;2H,1H2,(H,3,4,5)/q+1;/p-1.
What are the key properties of decyl(triethyl)azanium;ethenesulfonate?
decyl(triethyl)azanium;ethenesulfonate has a molecular weight of 349.58 g/mol, XLogP of 4.68, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl(triethyl)azanium;ethenesulfonate is sourced from PubChem (CID 87909340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).