trisodium 4-hydroxy-5-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-3-[2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate

• ChemBase ID: 105000
• Molecular Formular: C30H17N4Na3O11S3
• Molecular Mass: 774.64049
• Monoisotopic Mass: 773.97490323
• SMILES: [Na+].[Na+].[Na+].Oc1c(/N=N/c2cc(cc3c2c(O)c(/N=N/c2c4ccccc4c(cc2)S(=O)(=O)[O-])c(c3)S(=O)(=O)[O-])S(=O)(=O)[O-])c2c(cccc2)cc1
• Canonical SMILES: Oc1c2c(cc(c1/N=N/c1ccc(c3c1cccc3)S(=O)(=O)[O-])S(=O)(=O)[O-])cc(cc2/N=N/c1c(O)ccc2c1cccc2)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C30H20N4O11S3.3Na/c35-24-11-9-16-5-1-2-6-19(16)28(24)33-32-23-15-18(46(37,38)39)13-17-14-26(48(43,44)45)29(30(36)27(17)23)34-31-22-10-12-25(47(40,41)42)21-8-4-3-7-20(21)22;;;/h1-15,35-36H,(H,37,38,39)(H,40,41,42)(H,43,44,45);;;/q;3*+1/p-3
• InChIKey: AENRUBZPRNLXBI-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 4-hydroxy-5-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-3-[2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate; trisodium 4-hydroxy-5-[(E)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-3-[(E)-2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC Traditional name: tripotassium 4-hydroxy-5-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-3-[2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate; trisodium 4-hydroxy-5-[(E)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-3-[(E)-2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate
• Synonyms: Acid Black 32; C.I. 26990; FAST SULPHON BLACK F; Fast Sulphon Black F

Database IDs

• CAS Number: 3682-47-1
• EC Number: 222-966-4
• MDL Number: MFCD00021612
• PubChem SID: 162091749
• PubChem CID: 50987236
• Color Index Number: 26990

CALCULATED PROPERTIES

• Acid pKa: -5.42257
• H Acceptors: 15
• H Donor: 2
• LogD (pH = 5.5): -0.44015023
• LogD (pH = 7.4): -0.440971
• Log P: 0.3546081
• Molar Refractivity: 176.5108 cm^3
• Polarizability: 70.0557 Å^3
• Polar Surface Area: 261.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: Dye Content ~30%
• Suitability: suitable for indicator for EDTA titration

DETAILS

MP Biomedicals - 05212149

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02158032

Dye Content: ~30%
Suitable as an indicator for EDTA titration.