sodium 10-phenyl-12-[(4-sulfonatophenyl)amino]-5,10$l^{5}-diazatetraphen-10-ylium-2-sulfonate

• ChemBase ID: 103039
• Molecular Formular: C28H18N3NaO6S2
• Molecular Mass: 579.57879
• Monoisotopic Mass: 579.05347159
• SMILES: [Na+].[O-]S(=O)(=O)c1ccc(Nc2cc3[n+](c4ccccc4)c4c(cccc4)nc3c3ccc(cc23)S(=O)(=O)[O-])cc1
• Canonical SMILES: [O-]S(=O)(=O)c1ccc2c(c1)c(Nc1ccc(cc1)S(=O)(=O)[O-])cc1c2nc2ccccc2[n+]1c1ccccc1.[Na+]
• InChI: InChI=1S/C28H19N3O6S2.Na/c32-38(33,34)20-12-10-18(11-13-20)29-25-17-27-28(22-15-14-21(16-23(22)25)39(35,36)37)30-24-8-4-5-9-26(24)31(27)19-6-2-1-3-7-19;/h1-17H,(H2,32,33,34,35,36,37);/q;+1/p-1
• InChIKey: LUERODMRBLNCFK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 10-phenyl-12-[(4-sulfonatophenyl)amino]-5,10$l^{5}-diazatetraphen-10-ylium-2-sulfonate; sodium 10-phenyl-12-[(4-sulfonatophenyl)amino]-5,10λ^5-diazatetraphen-10-ylium-2-sulfonate
• IUPAC Traditional name: potassium 10-phenyl-12-[(4-sulfonatophenyl)amino]-5,10$l^{5}-diazatetraphen-10-ylium-2-sulfonate; sodium 10-phenyl-12-[(4-sulfonatophenyl)amino]-5,10λ^5-diazatetraphen-10-ylium-2-sulfonate
• Synonyms: Acid Red 101; Rosinduline; AZOCARMINE G; Azocarmine G; C.I. 50085; 偶氮胭脂红 G

Database IDs

• CAS Number: 25641-18-3
• EC Number: 247-157-3
• MDL Number: MFCD00042002
• PubChem SID: 24890506; 162090313; 24847257
• PubChem CID: 16046101
• Color Index Number: 50085

CALCULATED PROPERTIES

• Acid pKa: -3.0056264
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.8821131
• LogD (pH = 7.4): 1.8821061
• Log P: 2.4670992
• Molar Refractivity: 153.8459 cm^3
• Polarizability: 61.25864 Å^3
• Polar Surface Area: 143.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: > 280°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: Dye Content ~60-65%
• Grade: for microscopy (Hist.)
• Empirical Formula (Hill Notation): C28H18N3NaO6S2

DETAILS

MP Biomedicals - 02150414

C.I. 50085
Dye content: Approx. 60-65%

Sigma Aldrich - A1091

Application
Standard stain for microscopy.