tetrasodium 4-amino-6-[2-(4-{4-[2-(8-amino-1-oxo-5,7-disulfonato-1,2-dihydronaphthalen-2-ylidene)hydrazin-1-yl]-3-methylphenyl}-2-methylphenyl)hydrazin-1-ylidene]-5-oxo-5,6-dihydronaphthalene-1,3-disulfonate

• ChemBase ID: 127375
• Molecular Formular: C34H24N6Na4O14S4
• Molecular Mass: 960.80524
• Monoisotopic Mass: 959.9824106
• SMILES: [Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1cc(c(N)c2c1C=C/C(=N\Nc1ccc(cc1C)c1ccc(N/N=C\3/C=Cc4c(cc(c(N)c4C3=O)S(=O)(=O)[O-])S(=O)(=O)[O-])c(C)c1)/C2=O)S(=O)(=O)[O-]
• Canonical SMILES: Cc1cc(ccc1N/N=C/1\C=Cc2c(C1=O)c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)C)N/N=C\1/C=Cc2c(C1=O)c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42;;;;/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4
• InChIKey: KBNIFDASRCWYGC-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 4-amino-6-[2-(4-{4-[2-(8-amino-1-oxo-5,7-disulfonato-1,2-dihydronaphthalen-2-ylidene)hydrazin-1-yl]-3-methylphenyl}-2-methylphenyl)hydrazin-1-ylidene]-5-oxo-5,6-dihydronaphthalene-1,3-disulfonate
• IUPAC Traditional name: tetrasodium 4-amino-6-[2-(4-{4-[2-(8-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazin-1-yl]-3-methylphenyl}-2-methylphenyl)hydrazin-1-ylidene]-5-oxonaphthalene-1,3-disulfonate
• Synonyms: Evans blue

Database IDs

• CAS Number: 314-13-6
• PubChem SID: 162221696
• PubChem CID: 6321418
• CHEMBL: 1200712
• KEGG ID: C19422
• MeSH Name: Evans+blue
• Wikipedia Title: Evans_blue

CALCULATED PROPERTIES

• Acid pKa: -3.3594973
• H Acceptors: 20
• H Donor: 4
• LogD (pH = 5.5): -2.096302
• LogD (pH = 7.4): -3.5969129
• Log P: -1.1195076
• Molar Refractivity: 212.37 cm^3
• Polarizability: 81.2866 Å^3
• Polar Surface Area: 363.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false