4-(2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium

C22H27N2+ — CID 123283178

IUPAC4-(2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium
SMILESCCC(CC)c1cccc2c(-c3cc(C)ccc3C)[n+](C)cnc12
InChIInChI=1S/C22H27N2/c1-6-17(7-2)18-9-8-10-19-21(18)23-14-24(5)22(19)20-13-15(3)11-12-16(20)4/h8-14,17H,6-7H2,1-5H3/q+1
InChIKeyDONGIBILXWIILW-UHFFFAOYSA-N
MW319.47 g/mol
LogP5.25
Rot. Bonds4

About 4-(2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium

4-(2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium (PubChem CID 123283178) has the molecular formula C22H27N2+ and a molecular weight of 319.47 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium
PubChem CID123283178
Molecular FormulaC22H27N2+
Molecular Weight319.47 g/mol
Exact Mass319.22
IUPAC Name4-(2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium
SMILESCCC(CC)c1cccc2c(-c3cc(C)ccc3C)[n+](C)cnc12
InChIInChI=1S/C22H27N2/c1-6-17(7-2)18-9-8-10-19-21(18)23-14-24(5)22(19)20-13-15(3)11-12-16(20)4/h8-14,17H,6-7H2,1-5H3/q+1
InChIKeyDONGIBILXWIILW-UHFFFAOYSA-N
XLogP5.25
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.47
LogP ≤ 55.25
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)-3,6-dimethylquinazolin-3-ium;4-(2,5-dimethylphenyl)-3,7-dimethylquinazolin-3-ium;4-(2,5-dimethylphenyl)-3-methyl-6-propan-2-ylquinazolin-3-ium;4-(2,5-dimethylphenyl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(2,5-dimethylphenyl)-3-methyl-8-propan-2-ylquinazolin-3-ium
CID 159508083
4-(2,5-dimethylphenyl)-3,7-dimethylquinazolin-3-ium
CID 123191467
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-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,6-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,7-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,8-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-propan-2-ylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)quinazolin-3-ium
CID 159251538
3-methyl-4-(2-methylnaphthalen-1-yl)benzo[h]quinazolin-3-ium
CID 176812281
3-methyl-4-(2-methyl-5-propan-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 140920866
8-cyclobutyl-3-methyl-4-(2-methylphenyl)quinazolin-3-ium
CID 123656345
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
6-(2,5-dimethylphenyl)-5-methyl-3,11-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 159715529
2-(2,5-dimethylphenyl)-1,3,5,6-tetramethylpyridin-1-ium
CID 168843060
3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium
CID 154594823

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium?
The IUPAC name of 4-(2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium (CID 123283178) is 4-(2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium?
The canonical SMILES for 4-(2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium is CCC(CC)c1cccc2c(-c3cc(C)ccc3C)[n+](C)cnc12.
What is the InChIKey of 4-(2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium?
The InChIKey is DONGIBILXWIILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2/c1-6-17(7-2)18-9-8-10-19-21(18)23-14-24(5)22(19)20-13-15(3)11-12-16(20)4/h8-14,17H,6-7H2,1-5H3/q+1.
What are the key properties of 4-(2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium?
4-(2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium has a molecular weight of 319.47 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium is sourced from PubChem (CID 123283178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).