bis(tetrabutylazanium) 2-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate

• ChemBase ID: 158574
• Molecular Formular: C52H78Br4N2O5
• Molecular Mass: 1130.80212
• Monoisotopic Mass: 1126.26442161
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.c1ccc(c(c1)c1c2cc(c(c(c2oc2c(c(=O)c(cc12)Br)Br)Br)[O-])Br)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2c1cc(Br)c(=O)c2Br)Br)[O-].CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C20H8Br4O5.2C16H36N/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h1-6,25H,(H,27,28);2*5-16H2,1-4H3/q;2*+1/p-2
• InChIKey: QYEUSHXVVDVXLI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(tetrabutylazanium) 2-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate
• IUPAC Traditional name: eosin YS(2-); bis(tetrabutylammonium)
• Synonyms: Eosin Y bis(tetrabutylammonium salt); 伊红 Y 双(四丁基铵盐)

Database IDs

• CAS Number: 123333-95-9
• MDL Number: MFCD00074905
• PubChem SID: 162252710; 24859855
• PubChem CID: 20055609

CALCULATED PROPERTIES

• Acid pKa: 3.3859963
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7443838
• LogD (pH = 7.4): 0.8024107
• Log P: 5.9925447
• Molar Refractivity: 155.2642 cm^3
• Polarizability: 45.847355 Å^3
• Polar Surface Area: 89.49 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 177-179 °C(lit.)
• Absorption Wavelength: λmax 517 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, 80%
• Empirical Formula (Hill Notation): C52H78Br4N2O5

DETAILS

Sigma Aldrich - 330434

Packaging
5 g in glass bottle