disodium 3-({9,10-dioxo-4-[(2,4,6-trimethyl-3-sulfonatophenyl)amino]-9,10-dihydroanthracen-1-yl}amino)-2,4,6-trimethylbenzene-1-sulfonate

• ChemBase ID: 147415
• Molecular Formular: C32H28N2Na2O8S2
• Molecular Mass: 678.68286
• Monoisotopic Mass: 678.10824643
• SMILES: Cc1cc(c(c(c1Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1c(cc(c(c1C)S(=O)(=O)[O-])C)C)C)S(=O)(=O)[O-])C.[Na+].[Na+]
• Canonical SMILES: O=C1c2c(ccc(c2C(=O)c2c1cccc2)Nc1c(C)cc(c(c1C)S(=O)(=O)[O-])C)Nc1c(C)cc(c(c1C)S(=O)(=O)[O-])C.[Na+].[Na+]
• InChI: InChI=1S/C32H30N2O8S2.2Na/c1-15-13-17(3)31(43(37,38)39)19(5)27(15)33-23-11-12-24(26-25(23)29(35)21-9-7-8-10-22(21)30(26)36)34-28-16(2)14-18(4)32(20(28)6)44(40,41)42;;/h7-14,33-34H,1-6H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2
• InChIKey: UHXQPQCJDDSMCB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-({9,10-dioxo-4-[(2,4,6-trimethyl-3-sulfonatophenyl)amino]-9,10-dihydroanthracen-1-yl}amino)-2,4,6-trimethylbenzene-1-sulfonate
• IUPAC Traditional name: disodium 3-({9,10-dioxo-4-[(2,4,6-trimethyl-3-sulfonatophenyl)amino]anthracen-1-yl}amino)-2,4,6-trimethylbenzenesulfonate
• Synonyms: Acid Blue 80

Database IDs

• CAS Number: 4474-24-2
• EC Number: 224-748-4
• MDL Number: MFCD00001192
• PubChem SID: 162241603; 24852629
• PubChem CID: 20551
• Color Index Number: 61585

CALCULATED PROPERTIES

• Acid pKa: -3.3150175
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 5.0881166
• LogD (pH = 7.4): 5.088102
• Log P: 6.3250875
• Molar Refractivity: 167.3722 cm^3
• Polarizability: 64.369675 Å^3
• Polar Surface Area: 172.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 582 nm; λmax 627 nm (2nd)

Safety Information

• RTECS: DB6083000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Dye content, 40%
• Empirical Formula (Hill Notation): C32H28N2Na2O8S2

DETAILS

Sigma Aldrich - 210323

Packaging
100 g in glass bottle