6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium

C19H19FN+ — CID 166501250

IUPAC6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
SMILESCc1cc(C)c(C)c(-c2ccc3cc(F)ccc3[n+]2C)c1
InChIInChI=1S/C19H19FN/c1-12-9-13(2)14(3)17(10-12)19-7-5-15-11-16(20)6-8-18(15)21(19)4/h5-11H,1-4H3/q+1
InChIKeyVNRCNJJTHDVMLX-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.40
Rot. Bonds1

About 6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium

6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium (PubChem CID 166501250) has the molecular formula C19H19FN+ and a molecular weight of 280.37 g/mol. Its IUPAC name is 6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium.

Molecular Properties

Compound Name6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
PubChem CID166501250
Molecular FormulaC19H19FN+
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Name6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
SMILESCc1cc(C)c(C)c(-c2ccc3cc(F)ccc3[n+]2C)c1
InChIInChI=1S/C19H19FN/c1-12-9-13(2)14(3)17(10-12)19-7-5-15-11-16(20)6-8-18(15)21(19)4/h5-11H,1-4H3/q+1
InChIKeyVNRCNJJTHDVMLX-UHFFFAOYSA-N
XLogP4.40
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-6-fluoro-1,5,7-trimethylquinolin-1-ium
CID 157284589
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
2,4-dimethyl-5-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-b]pyridin-4-ium
CID 123262871
4-deuterio-8-fluoro-2,3-dimethyl-1-(2,3,5-trimethylphenyl)benzo[h]isoquinolin-2-ium
CID 158016116
5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166054780
2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-1-methyl-7-(2-methylpropyl)quinolin-1-ium
CID 159255688
1,2,4-trimethyl-6-(2,3,5-trimethylphenyl)pyridin-1-ium
CID 164797263
2-(2,5-dimethylphenyl)-6-fluoro-1-methyl-5-[4-[4-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]cyclohexyl]cyclohexyl]quinolin-1-ium
CID 170384578
5-cyclohexyl-2-(2,5-dimethylphenyl)-1-methylquinolin-1-ium;7-cyclopentyl-2-(2,5-dimethylphenyl)-6-fluoro-1-methylquinolin-1-ium;5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;7-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 159814495
4-fluoro-1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 153466973

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The IUPAC name of 6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium (CID 166501250) is 6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium.
What is the SMILES notation for 6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The canonical SMILES for 6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium is Cc1cc(C)c(C)c(-c2ccc3cc(F)ccc3[n+]2C)c1.
What is the InChIKey of 6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The InChIKey is VNRCNJJTHDVMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN/c1-12-9-13(2)14(3)17(10-12)19-7-5-15-11-16(20)6-8-18(15)21(19)4/h5-11H,1-4H3/q+1.
What are the key properties of 6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium has a molecular weight of 280.37 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium is sourced from PubChem (CID 166501250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).