8-(diethylamino)-12-oxo-4b,10a,11,12-tetrahydro-10-oxa-5λ2-azatetraphen-11-yl

• ChemBase ID: 128603
• Molecular Formular: C20H17N2O2
• Molecular Mass: 317.36118
• Monoisotopic Mass: 317.12900279
• SMILES: CCN(CC)c1ccc2c(c1)O[C]1[C]C(=O)c3ccccc3[C]1[N]2
• Canonical SMILES: CCN(c1ccc2c(c1)O[C]1[C]([N]2)c2ccccc2C(=O)[C]1)CC
• InChI: InChI=1S/C20H17N2O2/c1-3-22(4-2)13-9-10-16-18(11-13)24-19-12-17(23)14-7-5-6-8-15(14)20(19)21-16/h5-11H,3-4H2,1-2H3
• InChIKey: NOUVTOGCSUYIHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(diethylamino)-12-oxo-4b,10a,11,12-tetrahydro-10-oxa-5λ^2-azatetraphen-11-yl
• IUPAC Traditional name: 8-(diethylamino)-12-oxo-10a,11-dihydro-4bH-10-oxa-5λ^2-azatetraphen-11-yl
• Synonyms: Nile red; Nile blue oxazone; Nile red

Database IDs

• CAS Number: 7385-67-3
• PubChem SID: 162222910
• PubChem CID: 71308246; 65182
• CHEBI ID: 52169
• CHEMBL: 144472
• Chemspider ID: 58681
• Wikipedia Title: Nile_red

CALCULATED PROPERTIES

• Acid pKa: 14.3109455
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8162856
• LogD (pH = 7.4): 3.8269622
• Log P: 3.8271
• Molar Refractivity: 93.3106 cm^3
• Polarizability: 35.592113 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true