ethenesulfonate;triethyl(hexadecyl)azanium

C24H51NO3S — CID 87909371

IUPACethenesulfonate;triethyl(hexadecyl)azanium
SMILESC=CS(=O)(=O)[O-].CCCCCCCCCCCCCCCC[N+](CC)(CC)CC
InChIInChI=1S/C22H48N.C2H4O3S/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(6-2,7-3)8-4;1-2-6(3,4)5/h5-22H2,1-4H3;2H,1H2,(H,3,4,5)/q+1;/p-1
InChIKeyVHQIWQJYAVWVHT-UHFFFAOYSA-M
MW433.74 g/mol
LogP7.02
Rot. Bonds19

About ethenesulfonate;triethyl(hexadecyl)azanium

ethenesulfonate;triethyl(hexadecyl)azanium (PubChem CID 87909371) has the molecular formula C24H51NO3S and a molecular weight of 433.74 g/mol. Its IUPAC name is ethenesulfonate;triethyl(hexadecyl)azanium.

Molecular Properties

Compound Nameethenesulfonate;triethyl(hexadecyl)azanium
PubChem CID87909371
Molecular FormulaC24H51NO3S
Molecular Weight433.74 g/mol
Exact Mass433.36
IUPAC Nameethenesulfonate;triethyl(hexadecyl)azanium
SMILESC=CS(=O)(=O)[O-].CCCCCCCCCCCCCCCC[N+](CC)(CC)CC
InChIInChI=1S/C22H48N.C2H4O3S/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(6-2,7-3)8-4;1-2-6(3,4)5/h5-22H2,1-4H3;2H,1H2,(H,3,4,5)/q+1;/p-1
InChIKeyVHQIWQJYAVWVHT-UHFFFAOYSA-M
XLogP7.02
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.74
LogP ≤ 57.02
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 ethenesulfonate;triethyl(hexadecyl)azanium?
The IUPAC name of ethenesulfonate;triethyl(hexadecyl)azanium (CID 87909371) is ethenesulfonate;triethyl(hexadecyl)azanium.
What is the SMILES notation for ethenesulfonate;triethyl(hexadecyl)azanium?
The canonical SMILES for ethenesulfonate;triethyl(hexadecyl)azanium is C=CS(=O)(=O)[O-].CCCCCCCCCCCCCCCC[N+](CC)(CC)CC.
What is the InChIKey of ethenesulfonate;triethyl(hexadecyl)azanium?
The InChIKey is VHQIWQJYAVWVHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H48N.C2H4O3S/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(6-2,7-3)8-4;1-2-6(3,4)5/h5-22H2,1-4H3;2H,1H2,(H,3,4,5)/q+1;/p-1.
What are the key properties of ethenesulfonate;triethyl(hexadecyl)azanium?
ethenesulfonate;triethyl(hexadecyl)azanium has a molecular weight of 433.74 g/mol, XLogP of 7.02, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenesulfonate;triethyl(hexadecyl)azanium is sourced from PubChem (CID 87909371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).