sodium 4-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]-3-sulfobenzene-1-sulfonate

• ChemBase ID: 146960
• Molecular Formular: C25H25N2NaO7S2
• Molecular Mass: 552.59497
• Monoisotopic Mass: 552.10008743
• SMILES: CCNc1cc2c(cc1C)c(c1cc(/c(=N/CC)/cc1o2)C)c1ccc(cc1S(=O)(=O)O)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: CCNc1cc2oc3c/c(=N\CC)/c(cc3c(c2cc1C)c1ccc(cc1S(=O)(=O)O)S(=O)(=O)[O-])C.[Na+]
• InChI: InChI=1S/C25H26N2O7S2.Na/c1-5-26-20-12-22-18(9-14(20)3)25(19-10-15(4)21(27-6-2)13-23(19)34-22)17-8-7-16(35(28,29)30)11-24(17)36(31,32)33;/h7-13,26H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33);/q;+1/p-1
• InChIKey: NWWFZBYHUXCUDI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]-3-sulfobenzene-1-sulfonate
• IUPAC Traditional name: sodium 4-[3-(ethylamino)-6-(ethylimino)-2,7-dimethylxanthen-9-yl]-3-sulfobenzenesulfonate
• Synonyms: Acid Red 50; Sulforhodamine G; 酸性红 50; 酸性桃红 G

Database IDs

• CAS Number: 5873-16-5
• EC Number: 227-528-6
• MDL Number: MFCD00213704
• PubChem SID: 162241152; 24853820
• PubChem CID: 23719921
• Color Index Number: 45220

CALCULATED PROPERTIES

• Acid pKa: -2.7643657
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -0.21495722
• LogD (pH = 7.4): -1.3110849
• Log P: 1.4268118
• Molar Refractivity: 150.3419 cm^3
• Polarizability: 53.3236 Å^3
• Polar Surface Area: 145.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 529 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, 60%
• Empirical Formula (Hill Notation): C25H25N2NaO7S2

DETAILS

Sigma Aldrich - 230561

Packaging
5 g in glass bottle