disodium 4-[2-(naphthalen-1-yl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2,7-disulfonate

• ChemBase ID: 106733
• Molecular Formular: C20H12N2Na2O7S2
• Molecular Mass: 502.42802
• Monoisotopic Mass: 501.9881313
• SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1cc2c(cc1)/C(=N\Nc1cccc3ccccc13)/C(=O)C(=C2)S(=O)(=O)[O-]
• Canonical SMILES: O=C1/C(=N/Nc2cccc3c2cccc3)/c2ccc(cc2C=C1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C20H14N2O7S2.2Na/c23-20-18(31(27,28)29)11-13-10-14(30(24,25)26)8-9-16(13)19(20)22-21-17-7-3-5-12-4-1-2-6-15(12)17;;/h1-11,21H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
• InChIKey: MRVNLKITQIBNKU-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-[2-(naphthalen-1-yl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2,7-disulfonate
• IUPAC Traditional name: dipotassium 4-[2-(naphthalen-1-yl)hydrazin-1-ylidene]-3-oxonaphthalene-2,7-disulfonate
• Synonyms: LUXOL FAST RED

Database IDs

• CAS Number: 5858-33-3
• PubChem SID: 162093005
• PubChem CID: 5360092

CALCULATED PROPERTIES

• Acid pKa: -2.8067708
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -1.2950788
• LogD (pH = 7.4): -1.2954367
• Log P: 0.50630575
• Molar Refractivity: 113.341 cm^3
• Polarizability: 44.848972 Å^3
• Polar Surface Area: 155.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05201239

MP Biomedicals Rare Chemical collection