trifluoromethanesulfonate;trimethyl-[[4-methyl-3,5-bis(2-pyridin-4-ylethynyl)phenyl]methyl]azanium

C26H24F3N3O3S — CID 157242371

IUPACtrifluoromethanesulfonate;trimethyl-[[4-methyl-3,5-bis(2-pyridin-4-ylethynyl)phenyl]methyl]azanium
SMILESCc1c(C#Cc2ccncc2)cc(C[N+](C)(C)C)cc1C#Cc1ccncc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H24N3.CHF3O3S/c1-20-24(7-5-21-9-13-26-14-10-21)17-23(19-28(2,3)4)18-25(20)8-6-22-11-15-27-16-12-22;2-1(3,4)8(5,6)7/h9-18H,19H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyAVIYPVVAMXVMIF-UHFFFAOYSA-M
MW515.56 g/mol
LogP3.84
Rot. Bonds2

About trifluoromethanesulfonate;trimethyl-[[4-methyl-3,5-bis(2-pyridin-4-ylethynyl)phenyl]methyl]azanium

trifluoromethanesulfonate;trimethyl-[[4-methyl-3,5-bis(2-pyridin-4-ylethynyl)phenyl]methyl]azanium (PubChem CID 157242371) has the molecular formula C26H24F3N3O3S and a molecular weight of 515.56 g/mol. Its IUPAC name is trifluoromethanesulfonate;trimethyl-[[4-methyl-3,5-bis(2-pyridin-4-ylethynyl)phenyl]methyl]azanium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;trimethyl-[[4-methyl-3,5-bis(2-pyridin-4-ylethynyl)phenyl]methyl]azanium
PubChem CID157242371
Molecular FormulaC26H24F3N3O3S
Molecular Weight515.56 g/mol
Exact Mass515.15
IUPAC Nametrifluoromethanesulfonate;trimethyl-[[4-methyl-3,5-bis(2-pyridin-4-ylethynyl)phenyl]methyl]azanium
SMILESCc1c(C#Cc2ccncc2)cc(C[N+](C)(C)C)cc1C#Cc1ccncc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H24N3.CHF3O3S/c1-20-24(7-5-21-9-13-26-14-10-21)17-23(19-28(2,3)4)18-25(20)8-6-22-11-15-27-16-12-22;2-1(3,4)8(5,6)7/h9-18H,19H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyAVIYPVVAMXVMIF-UHFFFAOYSA-M
XLogP3.84
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze trifluoromethanesulfonate;trimethyl-[[4-methyl-3,5-bis(2-pyridin-4-ylethynyl)phenyl]methyl]azanium with MolForge

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Related Compounds

(E)-1-(4-(3-fluoro-5-(pyridin-4-yl)styryl)phenyl)-4-(trifluoromethylsulfonyl)piperazine
CID 91664365
US9725436, Entry 3
CID 121481829
1-[[2-Fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]-4-methylsulfonylpiperazine
CID 56665736
1-Methylsulfonyl-4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 56675898
1-(difluoromethylsulfonyl)-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine
CID 145962556
1-[4-[4-[4-(3,4-Dimethylpyridin-1-ium-1-yl)but-1-ynyl]phenyl]but-3-ynyl]-3,4-dimethylpyridin-1-ium dibromide
CID 46231568
3-[2-[4-Fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]-1-pyridin-3-ylethyl]pyridine
CID 67264841
1-(4-(3-Fluoro-5-(pyridin-4-yl)phenethyl)phenyl)-4-(trifluoromethyl sulfonyl)piperazine
CID 121481835
(E)-4-(3-fluoro-5-(4-(pyridin-4-yl)styryl)phenyl)pyridine
CID 121481848
4-(3-Fluoro-5-(4-(pyridin-4-yl)phenethyl)phenyl)pyridine
CID 121481872
3-Methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide
CID 24742753
4-Methyl-1-[5-[2-[5-(4-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide
CID 24742755

Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;trimethyl-[[4-methyl-3,5-bis(2-pyridin-4-ylethynyl)phenyl]methyl]azanium?
The IUPAC name of trifluoromethanesulfonate;trimethyl-[[4-methyl-3,5-bis(2-pyridin-4-ylethynyl)phenyl]methyl]azanium (CID 157242371) is trifluoromethanesulfonate;trimethyl-[[4-methyl-3,5-bis(2-pyridin-4-ylethynyl)phenyl]methyl]azanium.
What is the SMILES notation for trifluoromethanesulfonate;trimethyl-[[4-methyl-3,5-bis(2-pyridin-4-ylethynyl)phenyl]methyl]azanium?
The canonical SMILES for trifluoromethanesulfonate;trimethyl-[[4-methyl-3,5-bis(2-pyridin-4-ylethynyl)phenyl]methyl]azanium is Cc1c(C#Cc2ccncc2)cc(C[N+](C)(C)C)cc1C#Cc1ccncc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;trimethyl-[[4-methyl-3,5-bis(2-pyridin-4-ylethynyl)phenyl]methyl]azanium?
The InChIKey is AVIYPVVAMXVMIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H24N3.CHF3O3S/c1-20-24(7-5-21-9-13-26-14-10-21)17-23(19-28(2,3)4)18-25(20)8-6-22-11-15-27-16-12-22;2-1(3,4)8(5,6)7/h9-18H,19H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;trimethyl-[[4-methyl-3,5-bis(2-pyridin-4-ylethynyl)phenyl]methyl]azanium?
trifluoromethanesulfonate;trimethyl-[[4-methyl-3,5-bis(2-pyridin-4-ylethynyl)phenyl]methyl]azanium has a molecular weight of 515.56 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;trimethyl-[[4-methyl-3,5-bis(2-pyridin-4-ylethynyl)phenyl]methyl]azanium is sourced from PubChem (CID 157242371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).