1-ethenyl-2-(2-ethenylphenyl)-3-methoxypyridin-1-ium;trifluoromethanesulfonate

C17H16F3NO4S — CID 135077645

IUPAC1-ethenyl-2-(2-ethenylphenyl)-3-methoxypyridin-1-ium;trifluoromethanesulfonate
SMILESC=Cc1ccccc1-c1c(OC)ccc[n+]1C=C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H16NO.CHF3O3S/c1-4-13-9-6-7-10-14(13)16-15(18-3)11-8-12-17(16)5-2;2-1(3,4)8(5,6)7/h4-12H,1-2H2,3H3;(H,5,6,7)/q+1;/p-1
InChIKeyASJBUFGWDQUDGJ-UHFFFAOYSA-M
MW387.38 g/mol
LogP3.44
Rot. Bonds4

About 1-ethenyl-2-(2-ethenylphenyl)-3-methoxypyridin-1-ium;trifluoromethanesulfonate

1-ethenyl-2-(2-ethenylphenyl)-3-methoxypyridin-1-ium;trifluoromethanesulfonate (PubChem CID 135077645) has the molecular formula C17H16F3NO4S and a molecular weight of 387.38 g/mol. Its IUPAC name is 1-ethenyl-2-(2-ethenylphenyl)-3-methoxypyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-ethenyl-2-(2-ethenylphenyl)-3-methoxypyridin-1-ium;trifluoromethanesulfonate
PubChem CID135077645
Molecular FormulaC17H16F3NO4S
Molecular Weight387.38 g/mol
Exact Mass387.08
IUPAC Name1-ethenyl-2-(2-ethenylphenyl)-3-methoxypyridin-1-ium;trifluoromethanesulfonate
SMILESC=Cc1ccccc1-c1c(OC)ccc[n+]1C=C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H16NO.CHF3O3S/c1-4-13-9-6-7-10-14(13)16-15(18-3)11-8-12-17(16)5-2;2-1(3,4)8(5,6)7/h4-12H,1-2H2,3H3;(H,5,6,7)/q+1;/p-1
InChIKeyASJBUFGWDQUDGJ-UHFFFAOYSA-M
XLogP3.44
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(2-Fluorophenyl)-5-[(5-methoxy-3-pyridinyl)methyl]pyridine
CID 145981780
Naaa-IN-6
CID 118524884
1,1,1-trifluoro-N-[3-(2-methoxyphenyl)pyridin-4-yl]methanesulfonamide
CID 137649192
3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpyridine
CID 44391710
1-Methyl-2-[(4-methylphenoxy)methyl]-4-[(4-methylphenyl)methyl]pyridin-1-ium;trifluoromethanesulfonate
CID 71605549
3-Methoxy-5-[(6-phenyl-3-pyridinyl)methyl]pyridine
CID 73347617
US11021493, Example 258
CID 135125159
US10689357, Example 40
CID 146236590
2-Benzyl-5-(2-pyrrolidin-1-yl-ethoxy)-pyridine
CID 10850487
N,N,N-trimethyl-2-(6-phenethylpyridin-3-yloxy)ethanaminium
CID 44414660
N,N,N-trimethyl-2-(6-styrylpyridin-3-yloxy)ethanaminium
CID 44414669
6-Methyl-2-phenyl-3-(pyridin-2-ylmethoxy)pyridine
CID 145993911

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-2-(2-ethenylphenyl)-3-methoxypyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-ethenyl-2-(2-ethenylphenyl)-3-methoxypyridin-1-ium;trifluoromethanesulfonate (CID 135077645) is 1-ethenyl-2-(2-ethenylphenyl)-3-methoxypyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-ethenyl-2-(2-ethenylphenyl)-3-methoxypyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-ethenyl-2-(2-ethenylphenyl)-3-methoxypyridin-1-ium;trifluoromethanesulfonate is C=Cc1ccccc1-c1c(OC)ccc[n+]1C=C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-ethenyl-2-(2-ethenylphenyl)-3-methoxypyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is ASJBUFGWDQUDGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16NO.CHF3O3S/c1-4-13-9-6-7-10-14(13)16-15(18-3)11-8-12-17(16)5-2;2-1(3,4)8(5,6)7/h4-12H,1-2H2,3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-ethenyl-2-(2-ethenylphenyl)-3-methoxypyridin-1-ium;trifluoromethanesulfonate?
1-ethenyl-2-(2-ethenylphenyl)-3-methoxypyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 387.38 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2-(2-ethenylphenyl)-3-methoxypyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 135077645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).