1-ethenyl-2-(2-ethenylphenyl)pyridin-1-ium;trifluoromethanesulfonate

C16H14F3NO3S — CID 135077643

IUPAC1-ethenyl-2-(2-ethenylphenyl)pyridin-1-ium;trifluoromethanesulfonate
SMILESC=Cc1ccccc1-c1cccc[n+]1C=C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H14N.CHF3O3S/c1-3-13-9-5-6-10-14(13)15-11-7-8-12-16(15)4-2;2-1(3,4)8(5,6)7/h3-12H,1-2H2;(H,5,6,7)/q+1;/p-1
InChIKeyPOSHADNNRYDUMD-UHFFFAOYSA-M
MW357.35 g/mol
LogP3.44
Rot. Bonds3

About 1-ethenyl-2-(2-ethenylphenyl)pyridin-1-ium;trifluoromethanesulfonate

1-ethenyl-2-(2-ethenylphenyl)pyridin-1-ium;trifluoromethanesulfonate (PubChem CID 135077643) has the molecular formula C16H14F3NO3S and a molecular weight of 357.35 g/mol. Its IUPAC name is 1-ethenyl-2-(2-ethenylphenyl)pyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-ethenyl-2-(2-ethenylphenyl)pyridin-1-ium;trifluoromethanesulfonate
PubChem CID135077643
Molecular FormulaC16H14F3NO3S
Molecular Weight357.35 g/mol
Exact Mass357.06
IUPAC Name1-ethenyl-2-(2-ethenylphenyl)pyridin-1-ium;trifluoromethanesulfonate
SMILESC=Cc1ccccc1-c1cccc[n+]1C=C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H14N.CHF3O3S/c1-3-13-9-5-6-10-14(13)15-11-7-8-12-16(15)4-2;2-1(3,4)8(5,6)7/h3-12H,1-2H2;(H,5,6,7)/q+1;/p-1
InChIKeyPOSHADNNRYDUMD-UHFFFAOYSA-M
XLogP3.44
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(+-)-Dimethindene
CID 21855
Pheniramine
CID 4761
2-(3-Phenylpropyl)Pyridine
CID 459494
2-Phenylpyridine
CID 13887
2-(Phenylmethyl)pyridine
CID 7581
2-(2-Phenylethyl)pyridine
CID 75028
1-Phenethyl-2-picolinium bromide
CID 82720
Dimetindene, (R)-
CID 12963076
(+)-Dimethindene
CID 6604866
1-Butyl-3-methylpyridinium trifluoromethanesulfonate
CID 23079882
2-(1-Phenylethenyl)pyridine
CID 139919
5-Phenyl-2-propylpyridine
CID 529355

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-2-(2-ethenylphenyl)pyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-ethenyl-2-(2-ethenylphenyl)pyridin-1-ium;trifluoromethanesulfonate (CID 135077643) is 1-ethenyl-2-(2-ethenylphenyl)pyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-ethenyl-2-(2-ethenylphenyl)pyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-ethenyl-2-(2-ethenylphenyl)pyridin-1-ium;trifluoromethanesulfonate is C=Cc1ccccc1-c1cccc[n+]1C=C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-ethenyl-2-(2-ethenylphenyl)pyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is POSHADNNRYDUMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14N.CHF3O3S/c1-3-13-9-5-6-10-14(13)15-11-7-8-12-16(15)4-2;2-1(3,4)8(5,6)7/h3-12H,1-2H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-ethenyl-2-(2-ethenylphenyl)pyridin-1-ium;trifluoromethanesulfonate?
1-ethenyl-2-(2-ethenylphenyl)pyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 357.35 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2-(2-ethenylphenyl)pyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 135077643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).