3-hexadecyl-2-undecylpyridin-1-ium-1-sulfonate

C32H59NO3S — CID 175157184

IUPAC3-hexadecyl-2-undecylpyridin-1-ium-1-sulfonate
SMILESCCCCCCCCCCCCCCCCc1ccc[n+](S(=O)(=O)[O-])c1CCCCCCCCCCC
InChIInChI=1S/C32H59NO3S/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-27-31-28-26-30-33(37(34,35)36)32(31)29-25-23-21-18-12-10-8-6-4-2/h26,28,30H,3-25,27,29H2,1-2H3
InChIKeyGNPQCHYITWVSLD-UHFFFAOYSA-N
MW537.90 g/mol
LogP9.38
Rot. Bonds26

About 3-hexadecyl-2-undecylpyridin-1-ium-1-sulfonate

3-hexadecyl-2-undecylpyridin-1-ium-1-sulfonate (PubChem CID 175157184) has the molecular formula C32H59NO3S and a molecular weight of 537.90 g/mol. Its IUPAC name is 3-hexadecyl-2-undecylpyridin-1-ium-1-sulfonate.

Molecular Properties

Compound Name3-hexadecyl-2-undecylpyridin-1-ium-1-sulfonate
PubChem CID175157184
Molecular FormulaC32H59NO3S
Molecular Weight537.90 g/mol
Exact Mass537.42
IUPAC Name3-hexadecyl-2-undecylpyridin-1-ium-1-sulfonate
SMILESCCCCCCCCCCCCCCCCc1ccc[n+](S(=O)(=O)[O-])c1CCCCCCCCCCC
InChIInChI=1S/C32H59NO3S/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-27-31-28-26-30-33(37(34,35)36)32(31)29-25-23-21-18-12-10-8-6-4-2/h26,28,30H,3-25,27,29H2,1-2H3
InChIKeyGNPQCHYITWVSLD-UHFFFAOYSA-N
XLogP9.38
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.90
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'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-methyl-2,3-dioctadecylpyridin-1-ium
CID 90933587
1,2,3-tri(tridecyl)pyridin-1-ium
CID 69393542
2,3-dihexadecyl-1-octadecylpyridin-1-ium
CID 69394847
magnesium bis(2-tritriacontylbenzenesulfonate)
CID 101306431
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501
sodium 2-tridecylbenzenesulfonate
CID 23699607
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
potassium 2-heptacosylbenzenesulfonate
CID 101306322
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
barium(2+);bis(2-dotetracontylbenzenesulfonate)
CID 101306590
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
barium(2+);bis(2-tetratriacontylbenzenesulfonate)
CID 101306450

Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-2-undecylpyridin-1-ium-1-sulfonate?
The IUPAC name of 3-hexadecyl-2-undecylpyridin-1-ium-1-sulfonate (CID 175157184) is 3-hexadecyl-2-undecylpyridin-1-ium-1-sulfonate.
What is the SMILES notation for 3-hexadecyl-2-undecylpyridin-1-ium-1-sulfonate?
The canonical SMILES for 3-hexadecyl-2-undecylpyridin-1-ium-1-sulfonate is CCCCCCCCCCCCCCCCc1ccc[n+](S(=O)(=O)[O-])c1CCCCCCCCCCC.
What is the InChIKey of 3-hexadecyl-2-undecylpyridin-1-ium-1-sulfonate?
The InChIKey is GNPQCHYITWVSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59NO3S/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-27-31-28-26-30-33(37(34,35)36)32(31)29-25-23-21-18-12-10-8-6-4-2/h26,28,30H,3-25,27,29H2,1-2H3.
What are the key properties of 3-hexadecyl-2-undecylpyridin-1-ium-1-sulfonate?
3-hexadecyl-2-undecylpyridin-1-ium-1-sulfonate has a molecular weight of 537.90 g/mol, XLogP of 9.38, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-2-undecylpyridin-1-ium-1-sulfonate is sourced from PubChem (CID 175157184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).