1-ethenyl-3-hexadecylimidazol-3-ium;trifluoromethanesulfonate

C22H39F3N2O3S — CID 156755258

IUPAC1-ethenyl-3-hexadecylimidazol-3-ium;trifluoromethanesulfonate
SMILESC=Cn1cc[n+](CCCCCCCCCCCCCCCC)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H39N2.CHF3O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-19-22(4-2)21-23;2-1(3,4)8(5,6)7/h4,19-21H,2-3,5-18H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyGBSBBSMUPVFHRU-UHFFFAOYSA-M
MW468.63 g/mol
LogP6.41
Rot. Bonds16

About 1-ethenyl-3-hexadecylimidazol-3-ium;trifluoromethanesulfonate

1-ethenyl-3-hexadecylimidazol-3-ium;trifluoromethanesulfonate (PubChem CID 156755258) has the molecular formula C22H39F3N2O3S and a molecular weight of 468.63 g/mol. Its IUPAC name is 1-ethenyl-3-hexadecylimidazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-ethenyl-3-hexadecylimidazol-3-ium;trifluoromethanesulfonate
PubChem CID156755258
Molecular FormulaC22H39F3N2O3S
Molecular Weight468.63 g/mol
Exact Mass468.26
IUPAC Name1-ethenyl-3-hexadecylimidazol-3-ium;trifluoromethanesulfonate
SMILESC=Cn1cc[n+](CCCCCCCCCCCCCCCC)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H39N2.CHF3O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-19-22(4-2)21-23;2-1(3,4)8(5,6)7/h4,19-21H,2-3,5-18H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyGBSBBSMUPVFHRU-UHFFFAOYSA-M
XLogP6.41
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

bis(trifluoromethylsulfonyl)azanide;1-ethenyl-3-heptadecylimidazol-3-ium
CID 156755275
1-ethenyl-3-undecylimidazol-3-ium
CID 90886858
1-ethenyl-3-pentylimidazol-3-ium chloride
CID 172560941
1-ethenyl-3-[5-(3-ethenylimidazol-1-ium-1-yl)pentyl]imidazol-3-ium dihexafluorophosphate
CID 170460034
4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
CID 11339599
1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate
CID 139468131
1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate
CID 171615379
anilinomethanesulfonate;1-butyl-3-ethenylimidazol-1-ium
CID 160790324
1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate
CID 171615262
1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate)
CID 141175726
5-(3-ethenylimidazol-1-ium-1-yl)pentanoic acid
CID 122390303
1-butyl-3-decylimidazol-3-ium;hydrogen sulfate
CID 168720001

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3-hexadecylimidazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 1-ethenyl-3-hexadecylimidazol-3-ium;trifluoromethanesulfonate (CID 156755258) is 1-ethenyl-3-hexadecylimidazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-ethenyl-3-hexadecylimidazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-ethenyl-3-hexadecylimidazol-3-ium;trifluoromethanesulfonate is C=Cn1cc[n+](CCCCCCCCCCCCCCCC)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-ethenyl-3-hexadecylimidazol-3-ium;trifluoromethanesulfonate?
The InChIKey is GBSBBSMUPVFHRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H39N2.CHF3O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-19-22(4-2)21-23;2-1(3,4)8(5,6)7/h4,19-21H,2-3,5-18H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-ethenyl-3-hexadecylimidazol-3-ium;trifluoromethanesulfonate?
1-ethenyl-3-hexadecylimidazol-3-ium;trifluoromethanesulfonate has a molecular weight of 468.63 g/mol, XLogP of 6.41, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-hexadecylimidazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 156755258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).