disodium 8-[2-(naphthalen-1-yl)hydrazin-1-ylidene]-7-oxo-7,8-dihydronaphthalene-1,3-disulfonate

• ChemBase ID: 106719
• Molecular Formular: C20H12N2Na2O7S2
• Molecular Mass: 502.42802
• Monoisotopic Mass: 501.9881313
• SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1cc(c2c(C=CC(=O)/C/2=N\Nc2cccc3ccccc23)c1)S(=O)(=O)[O-]
• Canonical SMILES: O=C1C=Cc2c(/C/1=N/Nc1cccc3c1cccc3)c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C20H14N2O7S2.2Na/c23-17-9-8-13-10-14(30(24,25)26)11-18(31(27,28)29)19(13)20(17)22-21-16-7-3-5-12-4-1-2-6-15(12)16;;/h1-11,21H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
• InChIKey: TUAHFTHBSAWMRI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 8-[2-(naphthalen-1-yl)hydrazin-1-ylidene]-7-oxo-7,8-dihydronaphthalene-1,3-disulfonate
• IUPAC Traditional name: dipotassium 8-[2-(naphthalen-1-yl)hydrazin-1-ylidene]-7-oxonaphthalene-1,3-disulfonate
• Synonyms: CRYSTAL SCARLET

Database IDs

• CAS Number: 2766-77-0
• PubChem SID: 162089037
• PubChem CID: 9577452

CALCULATED PROPERTIES

• Acid pKa: -3.2107568
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -1.0800794
• LogD (pH = 7.4): -1.0803444
• Log P: 0.14681654
• Molar Refractivity: 113.3545 cm^3
• Polarizability: 44.83266 Å^3
• Polar Surface Area: 155.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05201163

MP Biomedicals Rare Chemical collection