trifluoromethanesulfonate;2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanamine

C26H23F3N2O3S — CID 44888214

IUPACtrifluoromethanesulfonate;2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanamine
SMILESNCC[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H23N2.CHF3O3S/c26-16-17-27-24(21-12-6-2-7-13-21)18-23(20-10-4-1-5-11-20)19-25(27)22-14-8-3-9-15-22;2-1(3,4)8(5,6)7/h1-15,18-19H,16-17,26H2;(H,5,6,7)/q+1;/p-1
InChIKeyMJBIJIOYDJWFEP-UHFFFAOYSA-M
MW500.54 g/mol
LogP4.99
Rot. Bonds5

About trifluoromethanesulfonate;2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanamine

trifluoromethanesulfonate;2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanamine (PubChem CID 44888214) has the molecular formula C26H23F3N2O3S and a molecular weight of 500.54 g/mol. Its IUPAC name is trifluoromethanesulfonate;2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanamine.

Molecular Properties

Compound Nametrifluoromethanesulfonate;2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanamine
PubChem CID44888214
Molecular FormulaC26H23F3N2O3S
Molecular Weight500.54 g/mol
Exact Mass500.14
IUPAC Nametrifluoromethanesulfonate;2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanamine
SMILESNCC[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H23N2.CHF3O3S/c26-16-17-27-24(21-12-6-2-7-13-21)18-23(20-10-4-1-5-11-20)19-25(27)22-14-8-3-9-15-22;2-1(3,4)8(5,6)7/h1-15,18-19H,16-17,26H2;(H,5,6,7)/q+1;/p-1
InChIKeyMJBIJIOYDJWFEP-UHFFFAOYSA-M
XLogP4.99
TPSA87.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 54.99
H-Bond Donors ≤ 51
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

1-benzyl-2,4,6-triphenylpyridin-1-ium;trifluoromethanesulfonate
CID 12655994
1-benzyl-2-(2,5-dimethylphenyl)-4,6-diphenylpyridin-1-ium;trifluoromethanesulfonate
CID 44888428
2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanol tetrafluoroborate
CID 11070211
2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl acetate
CID 3657877
benzenethiol;trifluoromethanesulfonate
CID 23284292
4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
CID 11721174
4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide chlorate
CID 24994606
2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate
CID 13113563
diphenylsulfanium;trifluoromethanesulfonate
CID 22247522
5-phenyl-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate
CID 72708124
1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate
CID 12564811
ethyl 4,6-diphenylpyrylium-2-carboxylate;trifluoromethanesulfonate
CID 2737177

Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanamine?
The IUPAC name of trifluoromethanesulfonate;2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanamine (CID 44888214) is trifluoromethanesulfonate;2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanamine.
What is the SMILES notation for trifluoromethanesulfonate;2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanamine?
The canonical SMILES for trifluoromethanesulfonate;2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanamine is NCC[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanamine?
The InChIKey is MJBIJIOYDJWFEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H23N2.CHF3O3S/c26-16-17-27-24(21-12-6-2-7-13-21)18-23(20-10-4-1-5-11-20)19-25(27)22-14-8-3-9-15-22;2-1(3,4)8(5,6)7/h1-15,18-19H,16-17,26H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanamine?
trifluoromethanesulfonate;2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanamine has a molecular weight of 500.54 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanamine is sourced from PubChem (CID 44888214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).