triethyl-[6-methyl-4-(4-methylphenyl)-4-(trifluoromethyl)quinazolin-3-id-2-yl]azanium

C23H28F3N3 — CID 11486497

IUPACtriethyl-[6-methyl-4-(4-methylphenyl)-4-(trifluoromethyl)quinazolin-3-id-2-yl]azanium
SMILESCC[N+](CC)(CC)C1=Nc2ccc(C)cc2C(c2ccc(C)cc2)(C(F)(F)F)[N-]1
InChIInChI=1S/C23H28F3N3/c1-6-29(7-2,8-3)21-27-20-14-11-17(5)15-19(20)22(28-21,23(24,25)26)18-12-9-16(4)10-13-18/h9-15H,6-8H2,1-5H3
InChIKeyOWJPZBVACYPJIW-UHFFFAOYSA-N
MW403.49 g/mol
LogP6.36
Rot. Bonds4

About triethyl-[6-methyl-4-(4-methylphenyl)-4-(trifluoromethyl)quinazolin-3-id-2-yl]azanium

triethyl-[6-methyl-4-(4-methylphenyl)-4-(trifluoromethyl)quinazolin-3-id-2-yl]azanium (PubChem CID 11486497) has the molecular formula C23H28F3N3 and a molecular weight of 403.49 g/mol. Its IUPAC name is triethyl-[6-methyl-4-(4-methylphenyl)-4-(trifluoromethyl)quinazolin-3-id-2-yl]azanium.

Molecular Properties

Compound Nametriethyl-[6-methyl-4-(4-methylphenyl)-4-(trifluoromethyl)quinazolin-3-id-2-yl]azanium
PubChem CID11486497
Molecular FormulaC23H28F3N3
Molecular Weight403.49 g/mol
Exact Mass403.22
IUPAC Nametriethyl-[6-methyl-4-(4-methylphenyl)-4-(trifluoromethyl)quinazolin-3-id-2-yl]azanium
SMILESCC[N+](CC)(CC)C1=Nc2ccc(C)cc2C(c2ccc(C)cc2)(C(F)(F)F)[N-]1
InChIInChI=1S/C23H28F3N3/c1-6-29(7-2,8-3)21-27-20-14-11-17(5)15-19(20)22(28-21,23(24,25)26)18-12-9-16(4)10-13-18/h9-15H,6-8H2,1-5H3
InChIKeyOWJPZBVACYPJIW-UHFFFAOYSA-N
XLogP6.36
TPSA26.46 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.49
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze triethyl-[6-methyl-4-(4-methylphenyl)-4-(trifluoromethyl)quinazolin-3-id-2-yl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of triethyl-[6-methyl-4-(4-methylphenyl)-4-(trifluoromethyl)quinazolin-3-id-2-yl]azanium?
The IUPAC name of triethyl-[6-methyl-4-(4-methylphenyl)-4-(trifluoromethyl)quinazolin-3-id-2-yl]azanium (CID 11486497) is triethyl-[6-methyl-4-(4-methylphenyl)-4-(trifluoromethyl)quinazolin-3-id-2-yl]azanium.
What is the SMILES notation for triethyl-[6-methyl-4-(4-methylphenyl)-4-(trifluoromethyl)quinazolin-3-id-2-yl]azanium?
The canonical SMILES for triethyl-[6-methyl-4-(4-methylphenyl)-4-(trifluoromethyl)quinazolin-3-id-2-yl]azanium is CC[N+](CC)(CC)C1=Nc2ccc(C)cc2C(c2ccc(C)cc2)(C(F)(F)F)[N-]1.
What is the InChIKey of triethyl-[6-methyl-4-(4-methylphenyl)-4-(trifluoromethyl)quinazolin-3-id-2-yl]azanium?
The InChIKey is OWJPZBVACYPJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3/c1-6-29(7-2,8-3)21-27-20-14-11-17(5)15-19(20)22(28-21,23(24,25)26)18-12-9-16(4)10-13-18/h9-15H,6-8H2,1-5H3.
What are the key properties of triethyl-[6-methyl-4-(4-methylphenyl)-4-(trifluoromethyl)quinazolin-3-id-2-yl]azanium?
triethyl-[6-methyl-4-(4-methylphenyl)-4-(trifluoromethyl)quinazolin-3-id-2-yl]azanium has a molecular weight of 403.49 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[6-methyl-4-(4-methylphenyl)-4-(trifluoromethyl)quinazolin-3-id-2-yl]azanium is sourced from PubChem (CID 11486497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).