sodium 5-[(8-oxo-5,8-dihydroquinolin-5-ylidene)amino]quinolin-8-olate

• ChemBase ID: 112258
• Molecular Formular: C18H10N3NaO2
• Molecular Mass: 323.28067
• Monoisotopic Mass: 323.06707086
• SMILES: [Na+].[O-]c1ccc(/N=C/2\C=CC(=O)c3c2cccn3)c2cccnc12
• Canonical SMILES: O=C1C=C/C(=N\c2ccc(c3c2cccn3)[O-])/c2c1nccc2.[Na+]
• InChI: InChI=1S/C18H11N3O2.Na/c22-15-7-5-13(11-3-1-9-19-17(11)15)21-14-6-8-16(23)18-12(14)4-2-10-20-18;/h1-10,22H;/q;+1/p-1
• InChIKey: UABAPJORWUTCCD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-[(8-oxo-5,8-dihydroquinolin-5-ylidene)amino]quinolin-8-olate
• IUPAC Traditional name: potassium 5-[(8-oxoquinolin-5-ylidene)amino]quinolin-8-olate
• Synonyms: INDO OXINE SODIUM SALT

Database IDs

• PubChem SID: 162106647
• PubChem CID: 44135851

CALCULATED PROPERTIES

• Acid pKa: 7.739508
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6754627
• LogD (pH = 7.4): 2.5160568
• Log P: 2.6783438
• Molar Refractivity: 98.8524 cm^3
• Polarizability: 33.134834 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223181

MP Biomedicals Rare Chemical collection