1-hexadecylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C25H38F9NO3S — CID 22678966

IUPAC1-hexadecylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H38N.C4HF9O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h15,17-18,20-21H,2-14,16,19H2,1H3;(H,14,15,16)/q+1;/p-1
InChIKeyOMRJJYAIOXUIGD-UHFFFAOYSA-M
MW603.63 g/mol
LogP8.41
Rot. Bonds18

About 1-hexadecylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

1-hexadecylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 22678966) has the molecular formula C25H38F9NO3S and a molecular weight of 603.63 g/mol. Its IUPAC name is 1-hexadecylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name1-hexadecylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID22678966
Molecular FormulaC25H38F9NO3S
Molecular Weight603.63 g/mol
Exact Mass603.24
IUPAC Name1-hexadecylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H38N.C4HF9O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h15,17-18,20-21H,2-14,16,19H2,1H3;(H,14,15,16)/q+1;/p-1
InChIKeyOMRJJYAIOXUIGD-UHFFFAOYSA-M
XLogP8.41
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.63
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexadecylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 1-hexadecylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 22678966) is 1-hexadecylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 1-hexadecylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 1-hexadecylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCCCCCCCCCCCCC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-hexadecylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is OMRJJYAIOXUIGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N.C4HF9O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h15,17-18,20-21H,2-14,16,19H2,1H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of 1-hexadecylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
1-hexadecylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 603.63 g/mol, XLogP of 8.41, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 22678966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).