4-[1-ethenyl-6-(2-ethenylphenyl)pyridin-1-ium-3-yl]morpholine;trifluoromethanesulfonate

C20H21F3N2O4S — CID 135077642

IUPAC4-[1-ethenyl-6-(2-ethenylphenyl)pyridin-1-ium-3-yl]morpholine;trifluoromethanesulfonate
SMILESC=Cc1ccccc1-c1ccc(N2CCOCC2)c[n+]1C=C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H21N2O.CHF3O3S/c1-3-16-7-5-6-8-18(16)19-10-9-17(15-20(19)4-2)21-11-13-22-14-12-21;2-1(3,4)8(5,6)7/h3-10,15H,1-2,11-14H2;(H,5,6,7)/q+1;/p-1
InChIKeyPEFBBAFTHNJJEY-UHFFFAOYSA-M
MW442.46 g/mol
LogP3.27
Rot. Bonds4

About 4-[1-ethenyl-6-(2-ethenylphenyl)pyridin-1-ium-3-yl]morpholine;trifluoromethanesulfonate

4-[1-ethenyl-6-(2-ethenylphenyl)pyridin-1-ium-3-yl]morpholine;trifluoromethanesulfonate (PubChem CID 135077642) has the molecular formula C20H21F3N2O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is 4-[1-ethenyl-6-(2-ethenylphenyl)pyridin-1-ium-3-yl]morpholine;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-[1-ethenyl-6-(2-ethenylphenyl)pyridin-1-ium-3-yl]morpholine;trifluoromethanesulfonate
PubChem CID135077642
Molecular FormulaC20H21F3N2O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC Name4-[1-ethenyl-6-(2-ethenylphenyl)pyridin-1-ium-3-yl]morpholine;trifluoromethanesulfonate
SMILESC=Cc1ccccc1-c1ccc(N2CCOCC2)c[n+]1C=C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H21N2O.CHF3O3S/c1-3-16-7-5-6-8-18(16)19-10-9-17(15-20(19)4-2)21-11-13-22-14-12-21;2-1(3,4)8(5,6)7/h3-10,15H,1-2,11-14H2;(H,5,6,7)/q+1;/p-1
InChIKeyPEFBBAFTHNJJEY-UHFFFAOYSA-M
XLogP3.27
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

4-[2-[3-(1-pyridin-2-ylethyl)-1H-inden-2-yl]ethyl]morpholine
CID 10969696
1-[3-morpholino-5-(trifluoromethyl)-2-pyridinyl]-1-ethanone O-methyloxime
CID 9662257
4-[(E)-3-phenyl-1-pyridin-2-ylprop-2-enyl]morpholine
CID 15468868
4-[(3-Pyridin-2-ylphenyl)methyl]-2-(trifluoromethyl)morpholine
CID 56911921
2-[1-(2-Methoxyethyl)piperidin-4-yl]-6-(2-methylphenyl)pyrazine
CID 95819592
4-(4-Fluorophenyl)-5-(methyl(2-morpholinoethyl)amino)picolinonitrile
CID 122539603
US20250115569, Example 93
CID 168898623
1-But-3-enyl-2-(1-phenylethenyl)pyridin-1-ium;trifluoromethanesulfonate
CID 44131264
4-[Pyridin-2-yl-[3-(trifluoromethyl)phenyl]methyl]morpholine
CID 134954092
4-[(4-Fluorophenyl)-pyridin-2-ylmethyl]morpholine
CID 134954093
4-Benzo[a]quinolizin-5-ium-3-ylmorpholine;trifluoromethanesulfonate
CID 135005864
1-Ethenyl-2-(2-ethenylphenyl)pyridin-1-ium;trifluoromethanesulfonate
CID 135077643

Frequently Asked Questions

What is the IUPAC name of 4-[1-ethenyl-6-(2-ethenylphenyl)pyridin-1-ium-3-yl]morpholine;trifluoromethanesulfonate?
The IUPAC name of 4-[1-ethenyl-6-(2-ethenylphenyl)pyridin-1-ium-3-yl]morpholine;trifluoromethanesulfonate (CID 135077642) is 4-[1-ethenyl-6-(2-ethenylphenyl)pyridin-1-ium-3-yl]morpholine;trifluoromethanesulfonate.
What is the SMILES notation for 4-[1-ethenyl-6-(2-ethenylphenyl)pyridin-1-ium-3-yl]morpholine;trifluoromethanesulfonate?
The canonical SMILES for 4-[1-ethenyl-6-(2-ethenylphenyl)pyridin-1-ium-3-yl]morpholine;trifluoromethanesulfonate is C=Cc1ccccc1-c1ccc(N2CCOCC2)c[n+]1C=C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-[1-ethenyl-6-(2-ethenylphenyl)pyridin-1-ium-3-yl]morpholine;trifluoromethanesulfonate?
The InChIKey is PEFBBAFTHNJJEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21N2O.CHF3O3S/c1-3-16-7-5-6-8-18(16)19-10-9-17(15-20(19)4-2)21-11-13-22-14-12-21;2-1(3,4)8(5,6)7/h3-10,15H,1-2,11-14H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of 4-[1-ethenyl-6-(2-ethenylphenyl)pyridin-1-ium-3-yl]morpholine;trifluoromethanesulfonate?
4-[1-ethenyl-6-(2-ethenylphenyl)pyridin-1-ium-3-yl]morpholine;trifluoromethanesulfonate has a molecular weight of 442.46 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-ethenyl-6-(2-ethenylphenyl)pyridin-1-ium-3-yl]morpholine;trifluoromethanesulfonate is sourced from PubChem (CID 135077642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).