ethanesulfonic acid;tetrahexylazanium

C26H58NO3S+ — CID 87092635

IUPACethanesulfonic acid;tetrahexylazanium
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.CCS(=O)(=O)O
InChIInChI=1S/C24H52N.C2H6O3S/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;1-2-6(3,4)5/h5-24H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;
InChIKeyCQDNGKBWHGXRQW-UHFFFAOYSA-N
MW464.82 g/mol
LogP8.02
Rot. Bonds21

About ethanesulfonic acid;tetrahexylazanium

ethanesulfonic acid;tetrahexylazanium (PubChem CID 87092635) has the molecular formula C26H58NO3S+ and a molecular weight of 464.82 g/mol. Its IUPAC name is ethanesulfonic acid;tetrahexylazanium.

Molecular Properties

Compound Nameethanesulfonic acid;tetrahexylazanium
PubChem CID87092635
Molecular FormulaC26H58NO3S+
Molecular Weight464.82 g/mol
Exact Mass464.41
IUPAC Nameethanesulfonic acid;tetrahexylazanium
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.CCS(=O)(=O)O
InChIInChI=1S/C24H52N.C2H6O3S/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;1-2-6(3,4)5/h5-24H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;
InChIKeyCQDNGKBWHGXRQW-UHFFFAOYSA-N
XLogP8.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.82
LogP ≤ 58.02
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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Related Compounds

tri(pentadecyl)-(3-sulfopropyl)azanium
CID 101285425
2-sulfoethyl-tri(tetracosyl)azanium
CID 101285404
tri(nonyl)-(2-sulfoethyl)azanium
CID 101285374
butyl(trihexadecyl)azanium;hydrogen sulfate
CID 140570198
ethanesulfonic acid;tridodecyl(methyl)azanium
CID 87092522
dodecyl-diethyl-(4-sulfobutyl)azanium
CID 57238263
hydrogen sulfate;tris-decyl(ethyl)azanium
CID 140570184
sulfuric acid;tetrabutylazanium;hydroiodide
CID 175178056
octyl-tri(pentadecyl)azanium
CID 87809127
octadecyl-tri(undecyl)azanium
CID 87811974
trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium
CID 11297032
tetradecyl-tri(undecyl)azanium
CID 87808796

Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;tetrahexylazanium?
The IUPAC name of ethanesulfonic acid;tetrahexylazanium (CID 87092635) is ethanesulfonic acid;tetrahexylazanium.
What is the SMILES notation for ethanesulfonic acid;tetrahexylazanium?
The canonical SMILES for ethanesulfonic acid;tetrahexylazanium is CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.CCS(=O)(=O)O.
What is the InChIKey of ethanesulfonic acid;tetrahexylazanium?
The InChIKey is CQDNGKBWHGXRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H52N.C2H6O3S/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;1-2-6(3,4)5/h5-24H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;.
What are the key properties of ethanesulfonic acid;tetrahexylazanium?
ethanesulfonic acid;tetrahexylazanium has a molecular weight of 464.82 g/mol, XLogP of 8.02, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;tetrahexylazanium is sourced from PubChem (CID 87092635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).