disodium 4-amino-3-[2-(4-{4-[2-(1-amino-4-sulfonatonaphthalen-2-yl)diazen-1-yl]-3-methylphenyl}-2-methylphenyl)diazen-1-yl]naphthalene-1-sulfonate

• ChemBase ID: 105912
• Molecular Formular: C34H26N6Na2O6S2
• Molecular Mass: 724.71638
• Monoisotopic Mass: 724.11506314
• SMILES: Cc1c(ccc(c1)c1cc(c(cc1)/N=N/c1c(c2ccccc2c(c1)S(=O)(=O)[O-])N)C)/N=N/c1c(c2ccccc2c(c1)S(=O)(=O)[O-])N.[Na+].[Na+]
• Canonical SMILES: Cc1cc(ccc1/N=N/c1cc(c2c(c1N)cccc2)S(=O)(=O)[O-])c1ccc(c(c1)C)/N=N/c1cc(c2c(c1N)cccc2)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C34H28N6O6S2.2Na/c1-19-15-21(11-13-27(19)37-39-29-17-31(47(41,42)43)23-7-3-5-9-25(23)33(29)35)22-12-14-28(20(2)16-22)38-40-30-18-32(48(44,45)46)24-8-4-6-10-26(24)34(30)36;;/h3-18H,35-36H2,1-2H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2
• InChIKey: SUXCALIDMIIJCK-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-amino-3-[2-(4-{4-[2-(1-amino-4-sulfonatonaphthalen-2-yl)diazen-1-yl]-3-methylphenyl}-2-methylphenyl)diazen-1-yl]naphthalene-1-sulfonate
• IUPAC Traditional name: dipotassium 4-amino-3-[2-(4-{4-[2-(1-amino-4-sulfonatonaphthalen-2-yl)diazen-1-yl]-3-methylphenyl}-2-methylphenyl)diazen-1-yl]naphthalene-1-sulfonate; disodium 4-amino-3-[2-(4-{4-[2-(1-amino-4-sulfonatonaphthalen-2-yl)diazen-1-yl]-3-methylphenyl}-2-methylphenyl)diazen-1-yl]naphthalene-1-sulfonate
• Synonyms: Direct Red 3; C.I. 23500; BENZOPURPURIN B; DIANIL RED 4B

Database IDs

• CAS Number: 992-59-6
• EC Number: 213-594-3
• PubChem SID: 162092679
• PubChem CID: 13816

CALCULATED PROPERTIES

• Acid pKa: -2.3122873
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): 3.389242
• LogD (pH = 7.4): 3.389219
• Log P: 4.658933
• Molar Refractivity: 191.21739 cm^3
• Polarizability: 73.52504 Å^3
• Polar Surface Area: 215.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: QK1765000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

Product Information

• Purity: Dye Content ~45%

DETAILS

MP Biomedicals - 05201174

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02195069

Biological stain
Dye content: ~ 45%

MP Biomedicals - 05214957

MP Biomedicals Rare Chemical collection