disodium 5-acetamido-3-[2-(4-acetamidophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate

• ChemBase ID: 103696
• Molecular Formular: C20H16N4Na2O9S2
• Molecular Mass: 566.47198
• Monoisotopic Mass: 566.01540867
• SMILES: [Na+].[Na+].CC(=O)Nc1ccc(cc1)/N=N/c1c(cc2cc(cc(NC(=O)C)c2c1O)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: CC(=O)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])/N=N/c1ccc(cc1)NC(=O)C)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C20H18N4O9S2.2Na/c1-10(25)21-13-3-5-14(6-4-13)23-24-19-17(35(31,32)33)8-12-7-15(34(28,29)30)9-16(22-11(2)26)18(12)20(19)27;;/h3-9,27H,1-2H3,(H,21,25)(H,22,26)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2
• InChIKey: HRMOLDWRTCFZRP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-acetamido-3-[2-(4-acetamidophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate; disodium 5-acetamido-3-[(E)-2-(4-acetamidophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate
• IUPAC Traditional name: disodium 5-acetamido-3-[2-(4-acetamidophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate; dipotassium 5-acetamido-3-[2-(4-acetamidophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate; disodium 5-acetamido-3-[(E)-2-(4-acetamidophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate
• Synonyms: Acid Violet 7; C.I 18055; 5-(Acetylamino)-3-[[4-(acetylamino) phenyl] azo]-4-hydroxy-2,7-naphthalenedisulfonic acid disodium salt; ACID VIOLET 7; disodium 5-acetamido-3-(4-acetamidophenyl)azo-4-hydroxyNaphthalene-2,7-disulphonate

Database IDs

• CAS Number: 4321-69-1
• EC Number: 224-352-1
• MDL Number: MFCD00003948
• PubChem SID: 24852548; 162103097
• PubChem CID: 5362467
• Color Index Number: 18055

CALCULATED PROPERTIES

• Acid pKa: -2.9165301
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): -2.8505104
• LogD (pH = 7.4): -2.850634
• Log P: -2.1685963
• Molar Refractivity: 127.5357 cm^3
• Polarizability: 48.620598 Å^3
• Polar Surface Area: 217.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 520 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: QJ6000000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; Dye Content ~55%
• Compostion: Dye content, 40%
• Empirical Formula (Hill Notation): C20H16N4Na2O9S2

DETAILS

MP Biomedicals - 02152614

C.I. 18055
Dye content: ~ 55%

Sigma Aldrich - 210668

Packaging
50 g in glass bottle