1-hexadecylpyridin-1-ium-2-sulfonate

C21H37NO3S — CID 89303849

IUPAC1-hexadecylpyridin-1-ium-2-sulfonate
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C21H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21(22)26(23,24)25/h15,17-18,20H,2-14,16,19H2,1H3
InChIKeyCYEDYVAJGQJZDO-UHFFFAOYSA-N
MW383.60 g/mol
LogP5.36
Rot. Bonds16

About 1-hexadecylpyridin-1-ium-2-sulfonate

1-hexadecylpyridin-1-ium-2-sulfonate (PubChem CID 89303849) has the molecular formula C21H37NO3S and a molecular weight of 383.60 g/mol. Its IUPAC name is 1-hexadecylpyridin-1-ium-2-sulfonate.

Molecular Properties

Compound Name1-hexadecylpyridin-1-ium-2-sulfonate
PubChem CID89303849
Molecular FormulaC21H37NO3S
Molecular Weight383.60 g/mol
Exact Mass383.25
IUPAC Name1-hexadecylpyridin-1-ium-2-sulfonate
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C21H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21(22)26(23,24)25/h15,17-18,20H,2-14,16,19H2,1H3
InChIKeyCYEDYVAJGQJZDO-UHFFFAOYSA-N
XLogP5.36
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.60
LogP ≤ 55.36
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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-heptyl-2-methylpyridin-1-ium;methanesulfonate
CID 171569976
2-ethyl-1-heptylpyridin-1-ium;methanesulfonate
CID 171569882
2-ethyl-1-undecylpyridin-1-ium;methanesulfonate
CID 171570336
N-(1-hexylpyridin-1-ium-2-yl)benzenesulfonamide bromide
CID 167531235
methanesulfonic acid;2-methyl-1-pentylpyridin-1-ium
CID 175583407
2-bromo-1-octadecylpyridin-1-ium
CID 159905409
1-dodecyl-2-ethylpyridin-1-ium
CID 57483554
2-bromo-1-docosylpyridin-1-ium
CID 174958496
1-hexylpyridin-1-ium-2-amine
CID 12924167
1-butyl-2-propylpyridin-1-ium;methanesulfonate
CID 171571386
sodium;benzenesulfonate;dodecane
CID 23720024
2-ethyl-1-hexylpyridin-1-ium fluoride
CID 171571226

Frequently Asked Questions

What is the IUPAC name of 1-hexadecylpyridin-1-ium-2-sulfonate?
The IUPAC name of 1-hexadecylpyridin-1-ium-2-sulfonate (CID 89303849) is 1-hexadecylpyridin-1-ium-2-sulfonate.
What is the SMILES notation for 1-hexadecylpyridin-1-ium-2-sulfonate?
The canonical SMILES for 1-hexadecylpyridin-1-ium-2-sulfonate is CCCCCCCCCCCCCCCC[n+]1ccccc1S(=O)(=O)[O-].
What is the InChIKey of 1-hexadecylpyridin-1-ium-2-sulfonate?
The InChIKey is CYEDYVAJGQJZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21(22)26(23,24)25/h15,17-18,20H,2-14,16,19H2,1H3.
What are the key properties of 1-hexadecylpyridin-1-ium-2-sulfonate?
1-hexadecylpyridin-1-ium-2-sulfonate has a molecular weight of 383.60 g/mol, XLogP of 5.36, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecylpyridin-1-ium-2-sulfonate is sourced from PubChem (CID 89303849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).