decyl(trimethyl)azanium;ethenesulfonic acid

C15H34NO3S+ — CID 87827621

IUPACdecyl(trimethyl)azanium;ethenesulfonic acid
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;
InChIKeyOYTGWUJTWQBAAG-UHFFFAOYSA-N
MW308.51 g/mol
LogP3.85
Rot. Bonds10

About decyl(trimethyl)azanium;ethenesulfonic acid

decyl(trimethyl)azanium;ethenesulfonic acid (PubChem CID 87827621) has the molecular formula C15H34NO3S+ and a molecular weight of 308.51 g/mol. Its IUPAC name is decyl(trimethyl)azanium;ethenesulfonic acid.

Molecular Properties

Compound Namedecyl(trimethyl)azanium;ethenesulfonic acid
PubChem CID87827621
Molecular FormulaC15H34NO3S+
Molecular Weight308.51 g/mol
Exact Mass308.23
IUPAC Namedecyl(trimethyl)azanium;ethenesulfonic acid
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;
InChIKeyOYTGWUJTWQBAAG-UHFFFAOYSA-N
XLogP3.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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;ethenesulfonic acid?
The IUPAC name of decyl(trimethyl)azanium;ethenesulfonic acid (CID 87827621) is decyl(trimethyl)azanium;ethenesulfonic acid.
What is the SMILES notation for decyl(trimethyl)azanium;ethenesulfonic acid?
The canonical SMILES for decyl(trimethyl)azanium;ethenesulfonic acid is C=CS(=O)(=O)O.CCCCCCCCCC[N+](C)(C)C.
What is the InChIKey of decyl(trimethyl)azanium;ethenesulfonic acid?
The InChIKey is OYTGWUJTWQBAAG-UHFFFAOYSA-N. 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;.
What are the key properties of decyl(trimethyl)azanium;ethenesulfonic acid?
decyl(trimethyl)azanium;ethenesulfonic acid has a molecular weight of 308.51 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl(trimethyl)azanium;ethenesulfonic acid is sourced from PubChem (CID 87827621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).