tetrasodium 6-amino-5-(2-{4-[({4-[2-(2-amino-8-hydroxy-6-sulfonatonaphthalen-1-yl)diazen-1-yl]-3-sulfonatophenyl}carbamoyl)amino]-2-sulfonatophenyl}diazen-1-yl)-4-hydroxynaphthalene-2-sulfonate

• ChemBase ID: 103224
• Molecular Formular: C33H22N8Na4O15S4
• Molecular Mass: 990.79146
• Monoisotopic Mass: 989.96782317
• SMILES: [Na+].[Na+].[Na+].[Na+].Nc1ccc2cc(cc(O)c2c1/N=N/c1c(cc(NC(=O)Nc2cc(c(cc2)/N=N/c2c3c(O)cc(cc3ccc2N)S(=O)(=O)[O-])S(=O)(=O)[O-])cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: O=C(Nc1ccc(c(c1)S(=O)(=O)[O-])/N=N/c1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)[O-])Nc1ccc(c(c1)S(=O)(=O)[O-])/N=N/c1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C33H26N8O15S4.4Na/c34-21-5-1-15-9-19(57(45,46)47)13-25(42)29(15)31(21)40-38-23-7-3-17(11-27(23)59(51,52)53)36-33(44)37-18-4-8-24(28(12-18)60(54,55)56)39-41-32-22(35)6-2-16-10-20(58(48,49)50)14-26(43)30(16)32;;;;/h1-14,42-43H,34-35H2,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4
• InChIKey: ZXRQHEAKVNYRIS-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 6-amino-5-(2-{4-[({4-[2-(2-amino-8-hydroxy-6-sulfonatonaphthalen-1-yl)diazen-1-yl]-3-sulfonatophenyl}carbamoyl)amino]-2-sulfonatophenyl}diazen-1-yl)-4-hydroxynaphthalene-2-sulfonate; tetrasodium 6-amino-5-[(E)-2-{4-[({4-[(E)-2-(2-amino-8-hydroxy-6-sulfonatonaphthalen-1-yl)diazen-1-yl]-3-sulfonatophenyl}carbamoyl)amino]-2-sulfonatophenyl}diazen-1-yl]-4-hydroxynaphthalene-2-sulfonate
• IUPAC Traditional name: tetrasodium 6-amino-5-(2-{4-[({4-[2-(2-amino-8-hydroxy-6-sulfonatonaphthalen-1-yl)diazen-1-yl]-3-sulfonatophenyl}carbamoyl)amino]-2-sulfonatophenyl}diazen-1-yl)-4-hydroxynaphthalene-2-sulfonate; tetrapotassium 6-amino-5-(2-{4-[({4-[2-(2-amino-8-hydroxy-6-sulfonatonaphthalen-1-yl)diazen-1-yl]-3-sulfonatophenyl}carbamoyl)amino]-2-sulfonatophenyl}diazen-1-yl)-4-hydroxynaphthalene-2-sulfonate; tetrasodium 6-amino-5-[(E)-2-{4-[({4-[(E)-2-(2-amino-8-hydroxy-6-sulfonatonaphthalen-1-yl)diazen-1-yl]-3-sulfonatophenyl}carbamoyl)amino]-2-sulfonatophenyl}diazen-1-yl]-4-hydroxynaphthalene-2-sulfonate
• Synonyms: Benzo Fast Pink 2BL; Direct Red 75; Chlorazol fast pink BK; Benzo Fast Pink 2 BL; CHLORAZOL FAST PINK; Sirius Rose BB; DIRECT RED 75; Sirius Rose BB; C.I. 25380; Chlorazol Fast Pink; 氯唑耐晒桃红

Database IDs

• CAS Number: 2829-43-8
• EC Number: 220-593-1
• MDL Number: MFCD00004117
• PubChem SID: 24852729; 162090446; 24845625
• PubChem CID: 9897917
• Color Index Number: 25380

CALCULATED PROPERTIES

• Acid pKa: -3.0479875
• H Acceptors: 21
• H Donor: 6
• LogD (pH = 5.5): -5.1462317
• LogD (pH = 7.4): -5.6446233
• Log P: 4.3680406
• Molar Refractivity: 218.957 cm^3
• Polarizability: 83.36801 Å^3
• Polar Surface Area: 411.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 522 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• TSCA Listed: 是

Product Information

• Purity: Dye Content ~30%
• Grade: for microscopy
• Compostion: Dye content, 30%
• Empirical Formula (Hill Notation): C33H22N8Na4O15S4

DETAILS

MP Biomedicals - 02150991

C.I. 25380
Dye content: ~ 30%