tetrasodium 5-benzamido-3-{2-[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazen-1-yl}-4-hydroxynaphthalene-2,7-disulfonate

• ChemBase ID: 103513
• Molecular Formular: C32H19ClN8Na4O14S4
• Molecular Mass: 995.21054
• Monoisotopic Mass: 993.91828613
• SMILES: [Na+].[Na+].[Na+].[Na+].Oc1c(/N=N/c2c(ccc(Nc3nc(Cl)nc(Nc4ccc(cc4)S(=O)(=O)[O-])n3)c2)S(=O)(=O)[O-])c(cc2c1c(NC(=O)c1ccccc1)cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Clc1nc(Nc2ccc(c(c2)/N=N/c2c(O)c3c(NC(=O)c4ccccc4)cc(cc3cc2S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])nc(n1)Nc1ccc(cc1)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C32H23ClN8O14S4.4Na/c33-30-37-31(34-18-6-9-20(10-7-18)56(44,45)46)39-32(38-30)35-19-8-11-24(58(50,51)52)22(14-19)40-41-27-25(59(53,54)55)13-17-12-21(57(47,48)49)15-23(26(17)28(27)42)36-29(43)16-4-2-1-3-5-16;;;;/h1-15,42H,(H,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,34,35,37,38,39);;;;/q;4*+1/p-4
• InChIKey: NUZJNUDPZLPKAR-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 5-benzamido-3-{2-[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazen-1-yl}-4-hydroxynaphthalene-2,7-disulfonate
• IUPAC Traditional name: tetrasodium 5-benzamido-3-{2-[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazen-1-yl}-4-hydroxynaphthalene-2,7-disulfonate; tetrapotassium 5-benzamido-3-{2-[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazen-1-yl}-4-hydroxynaphthalene-2,7-disulfonate
• Synonyms: Reactive Red 4; Cibacron Brilliant Red 3B-A; C.I. 18105; Cibacron Brilliant Red 3B-A; REACTIVE RED 4

Database IDs

• CAS Number: 17681-50-4
• EC Number: 241-663-8
• MDL Number: MFCD00009690
• PubChem SID: 162102876; 24853687
• PubChem CID: 5464370
• Color Index Number: 18105

CALCULATED PROPERTIES

• Acid pKa: -3.453122
• H Acceptors: 21
• H Donor: 4
• LogD (pH = 5.5): -3.5965943
• LogD (pH = 7.4): -3.5985413
• Log P: 5.909023
• Molar Refractivity: 211.1714 cm^3
• Polarizability: 81.51702 Å^3
• Polar Surface Area: 365.58 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 517 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: Dye Content ~60%
• Compostion: Dye content, 50%
• Empirical Formula (Hill Notation): C32H24ClN8Na4O14S4

DETAILS

MP Biomedicals - 02152017

C.I. 18105
Dye Content: ~ 60%

Sigma Aldrich - 228451

Packaging
5, 25 g in glass bottle