2-phenylquinolizin-5-ium;trifluoromethanesulfonate

C16H12F3NO3S — CID 135006601

IUPAC2-phenylquinolizin-5-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-c2cc[n+]3ccccc3c2)cc1
InChIInChI=1S/C15H12N.CHF3O3S/c1-2-6-13(7-3-1)14-9-11-16-10-5-4-8-15(16)12-14;2-1(3,4)8(5,6)7/h1-12H;(H,5,6,7)/q+1;/p-1
InChIKeyOPYCKEDLYAODHS-UHFFFAOYSA-M
MW355.34 g/mol
LogP3.14
Rot. Bonds1

About 2-phenylquinolizin-5-ium;trifluoromethanesulfonate

2-phenylquinolizin-5-ium;trifluoromethanesulfonate (PubChem CID 135006601) has the molecular formula C16H12F3NO3S and a molecular weight of 355.34 g/mol. Its IUPAC name is 2-phenylquinolizin-5-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-phenylquinolizin-5-ium;trifluoromethanesulfonate
PubChem CID135006601
Molecular FormulaC16H12F3NO3S
Molecular Weight355.34 g/mol
Exact Mass355.05
IUPAC Name2-phenylquinolizin-5-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-c2cc[n+]3ccccc3c2)cc1
InChIInChI=1S/C15H12N.CHF3O3S/c1-2-6-13(7-3-1)14-9-11-16-10-5-4-8-15(16)12-14;2-1(3,4)8(5,6)7/h1-12H;(H,5,6,7)/q+1;/p-1
InChIKeyOPYCKEDLYAODHS-UHFFFAOYSA-M
XLogP3.14
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.14
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

2-[(E)-2-pyridin-3-ylethenyl]quinoline
CID 5376707
4-Methyl-1-phenylquinolin-1-ium chloride
CID 16196005
2-(4-Pyridinyl)quinoline
CID 1481979
3-(Pyridin-4-yl)quinoline
CID 10081720
3-[8-[2-(Trifluoromethyl)-4-pyridinyl]-1,5-naphthyridin-2-yl]benzenesulfonamide
CID 134813901
2-Pyridin-3-ylquinoline
CID 222711
3-(Pyridin-3-yl)quinoline
CID 11701255
Protoberberine
CID 114943
4-[2-(2-Fluorophenyl)ethenyl]-1-methylquinolin-1-ium
CID 753601
4-[(E)-2-(2-fluorophenyl)ethenyl]-1-methylquinolinium
CID 753602
2,3-Bis(4-methylphenyl)quinolizin-5-ium bromide
CID 13481921
6-Methyl-2,3-diphenylquinolizin-5-ium bromide
CID 14009215

Frequently Asked Questions

What is the IUPAC name of 2-phenylquinolizin-5-ium;trifluoromethanesulfonate?
The IUPAC name of 2-phenylquinolizin-5-ium;trifluoromethanesulfonate (CID 135006601) is 2-phenylquinolizin-5-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-phenylquinolizin-5-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-phenylquinolizin-5-ium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc(-c2cc[n+]3ccccc3c2)cc1.
What is the InChIKey of 2-phenylquinolizin-5-ium;trifluoromethanesulfonate?
The InChIKey is OPYCKEDLYAODHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12N.CHF3O3S/c1-2-6-13(7-3-1)14-9-11-16-10-5-4-8-15(16)12-14;2-1(3,4)8(5,6)7/h1-12H;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-phenylquinolizin-5-ium;trifluoromethanesulfonate?
2-phenylquinolizin-5-ium;trifluoromethanesulfonate has a molecular weight of 355.34 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylquinolizin-5-ium;trifluoromethanesulfonate is sourced from PubChem (CID 135006601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).