1-ethyl-4-nonylpyridin-1-ium;trifluoromethanesulfonate

C17H28F3NO3S — CID 126664994

IUPAC1-ethyl-4-nonylpyridin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCCCc1cc[n+](CC)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H28N.CHF3O3S/c1-3-5-6-7-8-9-10-11-16-12-14-17(4-2)15-13-16;2-1(3,4)8(5,6)7/h12-15H,3-11H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyGFXJJCHOHQYDES-UHFFFAOYSA-M
MW383.48 g/mol
LogP4.34
Rot. Bonds9

About 1-ethyl-4-nonylpyridin-1-ium;trifluoromethanesulfonate

1-ethyl-4-nonylpyridin-1-ium;trifluoromethanesulfonate (PubChem CID 126664994) has the molecular formula C17H28F3NO3S and a molecular weight of 383.48 g/mol. Its IUPAC name is 1-ethyl-4-nonylpyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-ethyl-4-nonylpyridin-1-ium;trifluoromethanesulfonate
PubChem CID126664994
Molecular FormulaC17H28F3NO3S
Molecular Weight383.48 g/mol
Exact Mass383.17
IUPAC Name1-ethyl-4-nonylpyridin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCCCc1cc[n+](CC)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H28N.CHF3O3S/c1-3-5-6-7-8-9-10-11-16-12-14-17(4-2)15-13-16;2-1(3,4)8(5,6)7/h12-15H,3-11H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyGFXJJCHOHQYDES-UHFFFAOYSA-M
XLogP4.34
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 54.34
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate
CID 171615262
1-ethyl-4-nonadecylpyridin-1-ium
CID 69394925
1-ethyl-4-heptadecylpyridin-1-ium bromide
CID 19069804
1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate
CID 171615379
1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate)
CID 141175726
3-propyl-1-undecylpyridin-1-ium;trifluoromethanesulfonate
CID 171615667
4-pentadecyl-1-propylpyridin-1-ium
CID 69392060
1-octadecyl-4-octylpyridin-1-ium
CID 69390260
4-decyl-1-nonadecylpyridin-1-ium
CID 69394028
4-dodecyl-1-pentylpyridin-1-ium
CID 69391900
1-heptyl-4-pentadecylpyridin-1-ium
CID 69392456
4-decyl-1-heptylpyridin-1-ium
CID 69386084

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-nonylpyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-ethyl-4-nonylpyridin-1-ium;trifluoromethanesulfonate (CID 126664994) is 1-ethyl-4-nonylpyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-ethyl-4-nonylpyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-ethyl-4-nonylpyridin-1-ium;trifluoromethanesulfonate is CCCCCCCCCc1cc[n+](CC)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-ethyl-4-nonylpyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is GFXJJCHOHQYDES-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H28N.CHF3O3S/c1-3-5-6-7-8-9-10-11-16-12-14-17(4-2)15-13-16;2-1(3,4)8(5,6)7/h12-15H,3-11H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-ethyl-4-nonylpyridin-1-ium;trifluoromethanesulfonate?
1-ethyl-4-nonylpyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 383.48 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-nonylpyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 126664994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).