4-(4-fluoro-2-methylphenyl)-3-methyl-7-pentan-3-ylquinazolin-3-ium

C21H24FN2+ — CID 123717752

IUPAC4-(4-fluoro-2-methylphenyl)-3-methyl-7-pentan-3-ylquinazolin-3-ium
SMILESCCC(CC)c1ccc2c(-c3ccc(F)cc3C)[n+](C)cnc2c1
InChIInChI=1S/C21H24FN2/c1-5-15(6-2)16-7-9-19-20(12-16)23-13-24(4)21(19)18-10-8-17(22)11-14(18)3/h7-13,15H,5-6H2,1-4H3/q+1
InChIKeyNJDGFFKOMOWNKK-UHFFFAOYSA-N
MW323.44 g/mol
LogP5.08
Rot. Bonds4

About 4-(4-fluoro-2-methylphenyl)-3-methyl-7-pentan-3-ylquinazolin-3-ium

4-(4-fluoro-2-methylphenyl)-3-methyl-7-pentan-3-ylquinazolin-3-ium (PubChem CID 123717752) has the molecular formula C21H24FN2+ and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-3-methyl-7-pentan-3-ylquinazolin-3-ium.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-3-methyl-7-pentan-3-ylquinazolin-3-ium
PubChem CID123717752
Molecular FormulaC21H24FN2+
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name4-(4-fluoro-2-methylphenyl)-3-methyl-7-pentan-3-ylquinazolin-3-ium
SMILESCCC(CC)c1ccc2c(-c3ccc(F)cc3C)[n+](C)cnc2c1
InChIInChI=1S/C21H24FN2/c1-5-15(6-2)16-7-9-19-20(12-16)23-13-24(4)21(19)18-10-8-17(22)11-14(18)3/h7-13,15H,5-6H2,1-4H3/q+1
InChIKeyNJDGFFKOMOWNKK-UHFFFAOYSA-N
XLogP5.08
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluoro-2-methylphenyl)-3-methyl-6-propan-2-ylquinazolin-3-ium
CID 123301612
4-(4-fluoro-2,3,5-trimethylphenyl)-3,7-dimethylquinazolin-3-ium
CID 123933002
3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium
CID 154594823
4-(2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium
CID 123283178
6-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;7-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;8-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;6-cyclopentyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;4-(4-fluoro-2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium
CID 159093499
2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 81272939
ethane;7-fluoro-4-methylquinoline
CID 142037193
methyl 3-(4-fluoro-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate
CID 58894514
2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium
CID 157364996
4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(2-methylpropyl)quinazolin-3-ium
CID 166054503
1-(4-bromo-2-methylphenyl)-4-fluoro-2-methylbenzene
CID 164892527
6-[amino-(7-fluoroquinolin-4-yl)amino]-3-ethylhexan-1-ol
CID 69170919

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-3-methyl-7-pentan-3-ylquinazolin-3-ium?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-3-methyl-7-pentan-3-ylquinazolin-3-ium (CID 123717752) is 4-(4-fluoro-2-methylphenyl)-3-methyl-7-pentan-3-ylquinazolin-3-ium.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-3-methyl-7-pentan-3-ylquinazolin-3-ium?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-3-methyl-7-pentan-3-ylquinazolin-3-ium is CCC(CC)c1ccc2c(-c3ccc(F)cc3C)[n+](C)cnc2c1.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-3-methyl-7-pentan-3-ylquinazolin-3-ium?
The InChIKey is NJDGFFKOMOWNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN2/c1-5-15(6-2)16-7-9-19-20(12-16)23-13-24(4)21(19)18-10-8-17(22)11-14(18)3/h7-13,15H,5-6H2,1-4H3/q+1.
What are the key properties of 4-(4-fluoro-2-methylphenyl)-3-methyl-7-pentan-3-ylquinazolin-3-ium?
4-(4-fluoro-2-methylphenyl)-3-methyl-7-pentan-3-ylquinazolin-3-ium has a molecular weight of 323.44 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)-3-methyl-7-pentan-3-ylquinazolin-3-ium is sourced from PubChem (CID 123717752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).