disodium 4-amino-5-hydroxy-6-[2-(4-{4-[2-(4-hydroxyphenyl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-3-[2-(4-nitrophenyl)diazen-1-yl]naphthalene-2,7-disulfonate

• ChemBase ID: 158214
• Molecular Formular: C34H22N8Na2O10S2
• Molecular Mass: 812.69562
• Monoisotopic Mass: 812.06956951
• SMILES: c1cc(ccc1c1ccc(cc1)/N=N/c1c(cc2cc(c(c(c2c1O)N)/N=N/c1ccc(cc1)[N+](=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])/N=N/c1ccc(cc1)O.[Na+].[Na+]
• Canonical SMILES: Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(O)c2c(cc1S(=O)(=O)[O-])cc(c(c2N)/N=N/c1ccc(cc1)[N+](=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C34H24N8O10S2.2Na/c35-31-30-21(17-28(53(47,48)49)32(31)40-38-24-9-13-26(14-10-24)42(45)46)18-29(54(50,51)52)33(34(30)44)41-39-23-7-3-20(4-8-23)19-1-5-22(6-2-19)36-37-25-11-15-27(43)16-12-25;;/h1-18,43-44H,35H2,(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2
• InChIKey: VLFKFKCRUCJVNE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-amino-5-hydroxy-6-[2-(4-{4-[2-(4-hydroxyphenyl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-3-[2-(4-nitrophenyl)diazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC Traditional name: disodium 4-amino-5-hydroxy-6-[2-(4-{4-[2-(4-hydroxyphenyl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-3-[2-(4-nitrophenyl)diazen-1-yl]naphthalene-2,7-disulfonate
• Synonyms: Diamine green B; 双胺绿 B

Database IDs

• CAS Number: 4335-09-5
• EC Number: 224-376-2
• MDL Number: MFCD00042705
• PubChem SID: 162252350; 24859621
• PubChem CID: 5359979
• Color Index Number: 30295

CALCULATED PROPERTIES

• Acid pKa: -2.8368006
• H Acceptors: 17
• H Donor: 3
• LogD (pH = 5.5): 3.9400575
• LogD (pH = 7.4): 3.8999398
• Log P: 4.865666
• Molar Refractivity: 205.5899 cm^3
• Polarizability: 75.75731 Å^3
• Polar Surface Area: 300.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45
• Safety Statements: 53
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H350
• GHS Precautionary statements: P201-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Grade: for complexometry
• Empirical Formula (Hill Notation): C34H22N8Na2O10S2

DETAILS

Sigma Aldrich - 32680

General description
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