1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate

C21H36F3NO3S — CID 171615262

IUPAC1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCCCCCC[n+]1ccc(CCC)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H36N.CHF3O3S/c1-3-5-6-7-8-9-10-11-12-13-17-21-18-15-20(14-4-2)16-19-21;2-1(3,4)8(5,6)7/h15-16,18-19H,3-14,17H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeySIDCVIFWMLEPHK-UHFFFAOYSA-M
MW439.58 g/mol
LogP5.90
Rot. Bonds13

About 1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate

1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate (PubChem CID 171615262) has the molecular formula C21H36F3NO3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate
PubChem CID171615262
Molecular FormulaC21H36F3NO3S
Molecular Weight439.58 g/mol
Exact Mass439.24
IUPAC Name1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCCCCCC[n+]1ccc(CCC)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H36N.CHF3O3S/c1-3-5-6-7-8-9-10-11-12-13-17-21-18-15-20(14-4-2)16-19-21;2-1(3,4)8(5,6)7/h15-16,18-19H,3-14,17H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeySIDCVIFWMLEPHK-UHFFFAOYSA-M
XLogP5.90
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.90
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

3-propyl-1-undecylpyridin-1-ium;trifluoromethanesulfonate
CID 171615667
1-ethyl-4-nonylpyridin-1-ium;trifluoromethanesulfonate
CID 126664994
1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate
CID 171615379
1-octyl-4-propylpyridin-1-ium
CID 18377811
1-hexadecyl-4-propylpyridin-1-ium
CID 69389334
1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate)
CID 141175726
1-hexyl-4-propylpyridin-1-ium fluoride
CID 171571557
1-nonyl-4-propylpyridin-1-ium fluoride
CID 171569989
1-pentyl-4-propylpyridin-1-ium
CID 69394623
1-butyl-4-propylpyridin-1-ium;methanesulfonic acid
CID 175583763
4-ethyl-1-hexylpyridin-1-ium;methanesulfonate
CID 171571133
4-dodecyl-1-pentylpyridin-1-ium
CID 69391900

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate (CID 171615262) is 1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate is CCCCCCCCCCCC[n+]1ccc(CCC)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is SIDCVIFWMLEPHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H36N.CHF3O3S/c1-3-5-6-7-8-9-10-11-12-13-17-21-18-15-20(14-4-2)16-19-21;2-1(3,4)8(5,6)7/h15-16,18-19H,3-14,17H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate?
1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 439.58 g/mol, XLogP of 5.90, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 171615262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).