1-(octylamino)-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 798622
• Molecular Formular: C22H25NO2
• Molecular Mass: 335.4394
• Monoisotopic Mass: 335.18852905
• SMILES: c1ccc2C(=O)c3cccc(c3C(=O)c2c1)NCCCCCCCC
• Canonical SMILES: CCCCCCCCNc1cccc2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C22H25NO2/c1-2-3-4-5-6-9-15-23-19-14-10-13-18-20(19)22(25)17-12-8-7-11-16(17)21(18)24/h7-8,10-14,23H,2-6,9,15H2,1H3
• InChIKey: HWPGNGZETQUYKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(octylamino)-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1-(octylamino)anthracene-9,10-dione
• Synonyms: 1-(octylamino)anthracene-9,10-dione

Database IDs

• CAS Number: 29957-04-8

CALCULATED PROPERTIES

• Acid pKa: 18.682262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.143208
• LogD (pH = 7.4): 6.1436524
• Log P: 6.1436577
• Molar Refractivity: 103.6224 cm^3
• Polarizability: 39.20031 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%