decyl(trimethyl)azanium;ethenesulfonate

C15H33NO3S — CID 87827619

IUPACdecyl(trimethyl)azanium;ethenesulfonate
SMILESC=CS(=O)(=O)[O-].CCCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C13H30N.C2H4O3S/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;1-2-6(3,4)5/h5-13H2,1-4H3;2H,1H2,(H,3,4,5)/q+1;/p-1
InChIKeyOYTGWUJTWQBAAG-UHFFFAOYSA-M
MW307.50 g/mol
LogP3.51
Rot. Bonds10

About decyl(trimethyl)azanium;ethenesulfonate

decyl(trimethyl)azanium;ethenesulfonate (PubChem CID 87827619) has the molecular formula C15H33NO3S and a molecular weight of 307.50 g/mol. Its IUPAC name is decyl(trimethyl)azanium;ethenesulfonate.

Molecular Properties

Compound Namedecyl(trimethyl)azanium;ethenesulfonate
PubChem CID87827619
Molecular FormulaC15H33NO3S
Molecular Weight307.50 g/mol
Exact Mass307.22
IUPAC Namedecyl(trimethyl)azanium;ethenesulfonate
SMILESC=CS(=O)(=O)[O-].CCCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C13H30N.C2H4O3S/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;1-2-6(3,4)5/h5-13H2,1-4H3;2H,1H2,(H,3,4,5)/q+1;/p-1
InChIKeyOYTGWUJTWQBAAG-UHFFFAOYSA-M
XLogP3.51
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 53.51
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(trimethyl)azanium;ethenesulfonate?
The IUPAC name of decyl(trimethyl)azanium;ethenesulfonate (CID 87827619) is decyl(trimethyl)azanium;ethenesulfonate.
What is the SMILES notation for decyl(trimethyl)azanium;ethenesulfonate?
The canonical SMILES for decyl(trimethyl)azanium;ethenesulfonate is C=CS(=O)(=O)[O-].CCCCCCCCCC[N+](C)(C)C.
What is the InChIKey of decyl(trimethyl)azanium;ethenesulfonate?
The InChIKey is OYTGWUJTWQBAAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H30N.C2H4O3S/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;1-2-6(3,4)5/h5-13H2,1-4H3;2H,1H2,(H,3,4,5)/q+1;/p-1.
What are the key properties of decyl(trimethyl)azanium;ethenesulfonate?
decyl(trimethyl)azanium;ethenesulfonate has a molecular weight of 307.50 g/mol, XLogP of 3.51, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl(trimethyl)azanium;ethenesulfonate is sourced from PubChem (CID 87827619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).