1-methyl-2-tridecyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 306376
• Molecular Formular: C23H35NO
• Molecular Mass: 341.5301
• Monoisotopic Mass: 341.27186475
• SMILES: c1ccc2c(c1)c(=O)cc(n2C)CCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCc1cc(=O)c2c(n1C)cccc2
• InChI: InChI=1S/C23H35NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h14-15,17-19H,3-13,16H2,1-2H3
• InChIKey: DWHCRAGHDDLXEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-tridecyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 1-methyl-2-tridecylquinolin-4-one
• Synonyms: 1-Methyl-2-tridecylquinolin-4(1H)-one; Dihydroevocarpine

Database IDs

• CAS Number: 15266-35-0

CALCULATED PROPERTIES

• Acid pKa: 16.924086
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.3996267
• LogD (pH = 7.4): 7.400699
• Log P: 7.400713
• Molar Refractivity: 110.2076 cm^3
• Polarizability: 41.90768 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder