2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-6-fluoro-1,5,7-trimethylquinolin-1-ium

C21H23FN+ — CID 157284589

IUPAC2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-6-fluoro-1,5,7-trimethylquinolin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C)cc(-c2ccc3c(C)c(F)c(C)cc3[n+]2C)c1C
InChIInChI=1S/C21H23FN/c1-12-9-13(2)15(4)18(10-12)19-8-7-17-16(5)21(22)14(3)11-20(17)23(19)6/h7-11H,1-6H3/q+1/i2D3
InChIKeyYPIYFLKMGIEFQR-BMSJAHLVSA-N
MW311.44 g/mol
LogP5.01
Rot. Bonds2

About 2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-6-fluoro-1,5,7-trimethylquinolin-1-ium

2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-6-fluoro-1,5,7-trimethylquinolin-1-ium (PubChem CID 157284589) has the molecular formula C21H23FN+ and a molecular weight of 311.44 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-6-fluoro-1,5,7-trimethylquinolin-1-ium.

Molecular Properties

Compound Name2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-6-fluoro-1,5,7-trimethylquinolin-1-ium
PubChem CID157284589
Molecular FormulaC21H23FN+
Molecular Weight311.44 g/mol
Exact Mass311.20
IUPAC Name2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-6-fluoro-1,5,7-trimethylquinolin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C)cc(-c2ccc3c(C)c(F)c(C)cc3[n+]2C)c1C
InChIInChI=1S/C21H23FN/c1-12-9-13(2)15(4)18(10-12)19-8-7-17-16(5)21(22)14(3)11-20(17)23(19)6/h7-11H,1-6H3/q+1/i2D3
InChIKeyYPIYFLKMGIEFQR-BMSJAHLVSA-N
XLogP5.01
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.44
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-6-fluoro-1,5,7-trimethylquinolin-1-ium with MolForge

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Related Compounds

6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501250
2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-1-methyl-7-(2-methylpropyl)quinolin-1-ium
CID 159255688
2-(2,5-dimethylphenyl)-1,7-dimethylquinolin-1-ium;2-(2,5-dimethylphenyl)-1,5,7-trimethylquinolin-1-ium;1,7-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 161299419
5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 123368577
5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166054780
4-fluoro-1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 153466973
2-(2,4-dimethylphenyl)-1-methylquinolin-1-ium;3-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium;2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]isoquinolin-2-ium
CID 160532784
5-cyclohexyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 123592244
5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802339
2-(2,5-dimethylphenyl)-1,7-dimethylquinolin-1-ium;2-(2,5-dimethylphenyl)-1,5,7-trimethylquinolin-1-ium;1,5-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1,7-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 157049607
3-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
CID 167346748
1,2,4-trimethyl-6-(2,3,5-trimethylphenyl)pyridin-1-ium
CID 164797263

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-6-fluoro-1,5,7-trimethylquinolin-1-ium?
The IUPAC name of 2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-6-fluoro-1,5,7-trimethylquinolin-1-ium (CID 157284589) is 2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-6-fluoro-1,5,7-trimethylquinolin-1-ium.
What is the SMILES notation for 2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-6-fluoro-1,5,7-trimethylquinolin-1-ium?
The canonical SMILES for 2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-6-fluoro-1,5,7-trimethylquinolin-1-ium is [2H]C([2H])([2H])c1cc(C)cc(-c2ccc3c(C)c(F)c(C)cc3[n+]2C)c1C.
What is the InChIKey of 2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-6-fluoro-1,5,7-trimethylquinolin-1-ium?
The InChIKey is YPIYFLKMGIEFQR-BMSJAHLVSA-N. The full InChI is InChI=1S/C21H23FN/c1-12-9-13(2)15(4)18(10-12)19-8-7-17-16(5)21(22)14(3)11-20(17)23(19)6/h7-11H,1-6H3/q+1/i2D3.
What are the key properties of 2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-6-fluoro-1,5,7-trimethylquinolin-1-ium?
2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-6-fluoro-1,5,7-trimethylquinolin-1-ium has a molecular weight of 311.44 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-6-fluoro-1,5,7-trimethylquinolin-1-ium is sourced from PubChem (CID 157284589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).