3,3-dimethyl-9-(propylamino)-1,2,3,4-tetrahydroacridin-1-one; oxalic acid

• ChemBase ID: 181900
• Molecular Formular: C20H24N2O5
• Molecular Mass: 372.41496
• Monoisotopic Mass: 372.16852188
• SMILES: c12c(c3c(nc1CC(CC2=O)(C)C)cccc3)NCCC.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CCCNc1c2C(=O)CC(Cc2nc2c1cccc2)(C)C
• InChI: InChI=1S/C18H22N2O.C2H2O4/c1-4-9-19-17-12-7-5-6-8-13(12)20-14-10-18(2,3)11-15(21)16(14)17;3-1(4)2(5)6/h5-8H,4,9-11H2,1-3H3,(H,19,20);(H,3,4)(H,5,6)
• InChIKey: CRYHAJHXZPCAKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-9-(propylamino)-1,2,3,4-tetrahydroacridin-1-one; oxalic acid
• IUPAC Traditional name: 3,3-dimethyl-9-(propylamino)-2,4-dihydroacridin-1-one; oxalic acid

Database IDs

• PubChem SID: 164237810
• PubChem CID: 52993217

CALCULATED PROPERTIES

• Acid pKa: 17.27031
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8824182
• LogD (pH = 7.4): 3.845075
• Log P: 3.90187
• Molar Refractivity: 86.3143 cm^3
• Polarizability: 34.02313 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Derivatives & analogs of Natural Compounds