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

• ChemBase ID: 127143
• Molecular Formular: C34H24N6Na4O16S4
• Molecular Mass: 992.80404
• Monoisotopic Mass: 991.97223984
• SMILES: [Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1c2C=C/C(=N\Nc3ccc(cc3OC)c3ccc(c(OC)c3)N/N=C\3/C=Cc4c(cc(c(N)c4C3=O)S(=O)(=O)[O-])S(=O)(=O)[O-])/C(=O)c2c(N)c(c1)S(=O)(=O)[O-]
• Canonical SMILES: COc1cc(ccc1N/N=C/1\C=Cc2c(C1=O)c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)OC)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/C34H28N6O16S4.4Na/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)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: UPKAWFACSJWKND-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-methoxyphenyl}-2-methoxyphenyl)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-methoxyphenyl}-2-methoxyphenyl)hydrazin-1-ylidene]-5-oxonaphthalene-1,3-disulfonate
• Synonyms: Airedale Blue FFD,Amanil Sky Blue 6B,Amanil Sky Blue FF,Atlantic Resin Fast Blue; Direct Blue 1

Database IDs

• CAS Number: 2610-05-1
• PubChem SID: 162221465
• PubChem CID: 5359775
• Chemspider ID: 4514372
• Wikipedia Title: Direct_Blue_1

CALCULATED PROPERTIES

• Acid pKa: -3.4086266
• H Acceptors: 22
• H Donor: 4
• LogD (pH = 5.5): -3.674136
• LogD (pH = 7.4): -5.044821
• Log P: -2.5185833
• Molar Refractivity: 215.214 cm^3
• Polarizability: 82.899506 Å^3
• Polar Surface Area: 382.22 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Main Hazard: Xn