4-(4-fluoro-2,3,5-trimethylphenyl)-3,7-dimethylquinazolin-3-ium

C19H20FN2+ — CID 123933002

IUPAC4-(4-fluoro-2,3,5-trimethylphenyl)-3,7-dimethylquinazolin-3-ium
SMILESCc1ccc2c(-c3cc(C)c(F)c(C)c3C)[n+](C)cnc2c1
InChIInChI=1S/C19H20FN2/c1-11-6-7-15-17(8-11)21-10-22(5)19(15)16-9-12(2)18(20)14(4)13(16)3/h6-10H,1-5H3/q+1
InChIKeyZWLHYQSNTCSIIY-UHFFFAOYSA-N
MW295.38 g/mol
LogP4.10
Rot. Bonds1

About 4-(4-fluoro-2,3,5-trimethylphenyl)-3,7-dimethylquinazolin-3-ium

4-(4-fluoro-2,3,5-trimethylphenyl)-3,7-dimethylquinazolin-3-ium (PubChem CID 123933002) has the molecular formula C19H20FN2+ and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-(4-fluoro-2,3,5-trimethylphenyl)-3,7-dimethylquinazolin-3-ium.

Molecular Properties

Compound Name4-(4-fluoro-2,3,5-trimethylphenyl)-3,7-dimethylquinazolin-3-ium
PubChem CID123933002
Molecular FormulaC19H20FN2+
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name4-(4-fluoro-2,3,5-trimethylphenyl)-3,7-dimethylquinazolin-3-ium
SMILESCc1ccc2c(-c3cc(C)c(F)c(C)c3C)[n+](C)cnc2c1
InChIInChI=1S/C19H20FN2/c1-11-6-7-15-17(8-11)21-10-22(5)19(15)16-9-12(2)18(20)14(4)13(16)3/h6-10H,1-5H3/q+1
InChIKeyZWLHYQSNTCSIIY-UHFFFAOYSA-N
XLogP4.10
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.10
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-(2,5-dimethylphenyl)-3,7-dimethylquinazolin-3-ium
CID 123191467
6-(3,7-dimethylquinazolin-3-ium-4-yl)-2,7,8-trimethyl-4H-imidazo[1,2-a]indole
CID 157408563
1-(4-fluoro-2,3,5-trimethylphenyl)-2,3,7-trimethylisoquinolin-2-ium
CID 159832674
4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(2-methylpropyl)quinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-8-(2-methylpropyl)quinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-6-propan-2-ylquinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-8-propan-2-ylquinazolin-3-ium
CID 158761466
3-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium
CID 167346739
8-deuterio-5-(4-fluoro-2,3,5-trimethylphenyl)-6,7-dimethyl-2-propan-2-yl-1,6-naphthyridin-6-ium
CID 159041969
4-(4-fluoro-2-methylphenyl)-3-methyl-7-pentan-3-ylquinazolin-3-ium
CID 123717752
4-(2,3-dimethylphenyl)-3-methylquinazolin-3-ium
CID 170102494
3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium
CID 154594823
4-(furan-3-yl)-7-methylquinoline
CID 23370177
6-(4,4-dimethylcyclohexyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium
CID 155638963
4,7-dimethylcinnoline
CID 59539244

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2,3,5-trimethylphenyl)-3,7-dimethylquinazolin-3-ium?
The IUPAC name of 4-(4-fluoro-2,3,5-trimethylphenyl)-3,7-dimethylquinazolin-3-ium (CID 123933002) is 4-(4-fluoro-2,3,5-trimethylphenyl)-3,7-dimethylquinazolin-3-ium.
What is the SMILES notation for 4-(4-fluoro-2,3,5-trimethylphenyl)-3,7-dimethylquinazolin-3-ium?
The canonical SMILES for 4-(4-fluoro-2,3,5-trimethylphenyl)-3,7-dimethylquinazolin-3-ium is Cc1ccc2c(-c3cc(C)c(F)c(C)c3C)[n+](C)cnc2c1.
What is the InChIKey of 4-(4-fluoro-2,3,5-trimethylphenyl)-3,7-dimethylquinazolin-3-ium?
The InChIKey is ZWLHYQSNTCSIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN2/c1-11-6-7-15-17(8-11)21-10-22(5)19(15)16-9-12(2)18(20)14(4)13(16)3/h6-10H,1-5H3/q+1.
What are the key properties of 4-(4-fluoro-2,3,5-trimethylphenyl)-3,7-dimethylquinazolin-3-ium?
4-(4-fluoro-2,3,5-trimethylphenyl)-3,7-dimethylquinazolin-3-ium has a molecular weight of 295.38 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2,3,5-trimethylphenyl)-3,7-dimethylquinazolin-3-ium is sourced from PubChem (CID 123933002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).