1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate

C19H32F3NO3S — CID 171615379

IUPAC1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCCCCCC[n+]1ccc(C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H32N.CHF3O3S/c1-3-4-5-6-7-8-9-10-11-12-15-19-16-13-18(2)14-17-19;2-1(3,4)8(5,6)7/h13-14,16-17H,3-12,15H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyAJCIOMIQYSRYAT-UHFFFAOYSA-M
MW411.53 g/mol
LogP5.25
Rot. Bonds11

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

1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate (PubChem CID 171615379) has the molecular formula C19H32F3NO3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate
PubChem CID171615379
Molecular FormulaC19H32F3NO3S
Molecular Weight411.53 g/mol
Exact Mass411.21
IUPAC Name1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCCCCCC[n+]1ccc(C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H32N.CHF3O3S/c1-3-4-5-6-7-8-9-10-11-12-15-19-16-13-18(2)14-17-19;2-1(3,4)8(5,6)7/h13-14,16-17H,3-12,15H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyAJCIOMIQYSRYAT-UHFFFAOYSA-M
XLogP5.25
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.25
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-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate)
CID 141175726
1-butyl-4-methylpyridin-1-ium;hydrogen sulfate
CID 67481189
4-methyl-1-nonylpyridin-1-ium hexafluorophosphate
CID 158312080
3-propyl-1-undecylpyridin-1-ium;trifluoromethanesulfonate
CID 171615667
hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(4-methyl-1-pentylpyridin-1-ium)
CID 173063522
4-methylbenzenesulfonate;1-octadecylpyridin-1-ium
CID 18183802
1-ethyl-4-nonylpyridin-1-ium;trifluoromethanesulfonate
CID 126664994
4-methyl-1-nonylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
CID 87860640
methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium
CID 71429108
1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate
CID 71429109
3-hexyl-2-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 171905299

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate (CID 171615379) is 1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate is CCCCCCCCCCCC[n+]1ccc(C)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is AJCIOMIQYSRYAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H32N.CHF3O3S/c1-3-4-5-6-7-8-9-10-11-12-15-19-16-13-18(2)14-17-19;2-1(3,4)8(5,6)7/h13-14,16-17H,3-12,15H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate?
1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 411.53 g/mol, XLogP of 5.25, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 171615379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).