2,7-bis[2-(dimethylamino)ethoxy]-9H-fluoren-9-one dihydrochloride

• ChemBase ID: 85315
• Molecular Formular: C21H28Cl2N2O3
• Molecular Mass: 427.36462
• Monoisotopic Mass: 426.14769813
• SMILES: O=C1c2c(ccc(c2)OCCN(C)C)c2c1cc(cc2)OCCN(C)C.Cl.Cl
• Canonical SMILES: CN(CCOc1ccc2c(c1)C(=O)c1c2ccc(c1)OCCN(C)C)C.Cl.Cl
• InChI: InChI=1S/C21H26N2O3.2ClH/c1-22(2)9-11-25-15-5-7-17-18-8-6-16(26-12-10-23(3)4)14-20(18)21(24)19(17)13-15;;/h5-8,13-14H,9-12H2,1-4H3;2*1H
• InChIKey: ZBEFNNLHCLQRQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-bis[2-(dimethylamino)ethoxy]-9H-fluoren-9-one dihydrochloride
• IUPAC Traditional name: 2,7-bis[2-(dimethylamino)ethoxy]fluoren-9-one dihydrochloride
• Synonyms: 2,7-Bis[2-(dimethylamino)ethoxy]-9H-fluoren-9-one dihydrochloride

Database IDs

• MDL Number: MFCD09787501
• PubChem SID: 162072431
• PubChem CID: 3015427

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1568077
• LogD (pH = 7.4): 1.3769273
• Log P: 2.8285248
• Molar Refractivity: 104.6763 cm^3
• Polarizability: 41.77376 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant