3-propyl-1-undecylpyridin-1-ium;trifluoromethanesulfonate

C20H34F3NO3S — CID 171615667

IUPAC3-propyl-1-undecylpyridin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCCCCC[n+]1cccc(CCC)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H34N.CHF3O3S/c1-3-5-6-7-8-9-10-11-12-16-20-17-13-15-19(18-20)14-4-2;2-1(3,4)8(5,6)7/h13,15,17-18H,3-12,14,16H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyAVPQWGRCJNXHSX-UHFFFAOYSA-M
MW425.56 g/mol
LogP5.51
Rot. Bonds12

About 3-propyl-1-undecylpyridin-1-ium;trifluoromethanesulfonate

3-propyl-1-undecylpyridin-1-ium;trifluoromethanesulfonate (PubChem CID 171615667) has the molecular formula C20H34F3NO3S and a molecular weight of 425.56 g/mol. Its IUPAC name is 3-propyl-1-undecylpyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-propyl-1-undecylpyridin-1-ium;trifluoromethanesulfonate
PubChem CID171615667
Molecular FormulaC20H34F3NO3S
Molecular Weight425.56 g/mol
Exact Mass425.22
IUPAC Name3-propyl-1-undecylpyridin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCCCCC[n+]1cccc(CCC)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H34N.CHF3O3S/c1-3-5-6-7-8-9-10-11-12-16-20-17-13-15-19(18-20)14-4-2;2-1(3,4)8(5,6)7/h13,15,17-18H,3-12,14,16H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyAVPQWGRCJNXHSX-UHFFFAOYSA-M
XLogP5.51
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.56
LogP ≤ 55.51
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-3-propylpyridin-1-ium chloride
CID 171570452
3-butyl-1-decylpyridin-1-ium;methanesulfonate
CID 171571359
1-octyl-3-propylpyridin-1-ium cyanide
CID 171571382
3-nonadecyl-1-tridecylpyridin-1-ium
CID 69393724
3-decyl-1-nonylpyridin-1-ium
CID 69391901
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-butyl-1-hexadecylpyridin-1-ium
CID 69391952
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538
3-butyl-1-heptylpyridin-1-ium
CID 69397498

Frequently Asked Questions

What is the IUPAC name of 3-propyl-1-undecylpyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 3-propyl-1-undecylpyridin-1-ium;trifluoromethanesulfonate (CID 171615667) is 3-propyl-1-undecylpyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 3-propyl-1-undecylpyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 3-propyl-1-undecylpyridin-1-ium;trifluoromethanesulfonate is CCCCCCCCCCC[n+]1cccc(CCC)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-propyl-1-undecylpyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is AVPQWGRCJNXHSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H34N.CHF3O3S/c1-3-5-6-7-8-9-10-11-12-16-20-17-13-15-19(18-20)14-4-2;2-1(3,4)8(5,6)7/h13,15,17-18H,3-12,14,16H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 3-propyl-1-undecylpyridin-1-ium;trifluoromethanesulfonate?
3-propyl-1-undecylpyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 425.56 g/mol, XLogP of 5.51, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-undecylpyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 171615667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).