disodium 4-{[4-({4-[(4-sulfonatophenyl)amino]phenyl}({4-[(4-sulfophenyl)amino]phenyl})methylidene)cyclohexa-2,5-dien-1-ylidene]amino}benzene-1-sulfonate

• ChemBase ID: 103717
• Molecular Formular: C37H27N3Na2O9S3
• Molecular Mass: 799.79952
• Monoisotopic Mass: 799.07048102
• SMILES: [Na+].[Na+].OS(=O)(=O)c1ccc(Nc2ccc(cc2)/C(=C/2\C=C/C(=N/c3ccc(cc3)S(=O)(=O)[O-])/C=C2)/c2ccc(Nc3ccc(cc3)S(=O)(=O)[O-])cc2)cc1
• Canonical SMILES: [O-]S(=O)(=O)c1ccc(cc1)/N=C/1\C=C/C(=C(/c2ccc(cc2)Nc2ccc(cc2)S(=O)(=O)O)\c2ccc(cc2)Nc2ccc(cc2)S(=O)(=O)[O-])/C=C1.[Na+].[Na+]
• InChI: InChI=1S/C37H29N3O9S3.2Na/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49;;/h1-24,38-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2
• InChIKey: MCPLVIGCWWTHFH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-{[4-({4-[(4-sulfonatophenyl)amino]phenyl}({4-[(4-sulfophenyl)amino]phenyl})methylidene)cyclohexa-2,5-dien-1-ylidene]amino}benzene-1-sulfonate; disodium 4-{[4-({4-[(4-sulfonatophenyl)imino]cyclohexa-2,5-dien-1-ylidene}({4-[(4-sulfophenyl)amino]phenyl})methyl)phenyl]amino}benzene-1-sulfonate
• IUPAC Traditional name: disodium 4-{[4-({4-[(4-sulfonatophenyl)amino]phenyl}({4-[(4-sulfophenyl)amino]phenyl})methylidene)cyclohexa-2,5-dien-1-ylidene]amino}benzenesulfonate; dipotassium 4-{[4-({4-[(4-sulfonatophenyl)imino]cyclohexa-2,5-dien-1-ylidene}({4-[(4-sulfophenyl)amino]phenyl})methyl)phenyl]amino}benzenesulfonate
• Synonyms: Acid blue 93; Aniline blue water soluble; Methyl Blue; Acid Blue 93, Aniline Blue; Cotton blue; Poirriers blue; Water blue; METHYL BLUE; 墨水蓝; 棉蓝; 泡依蓝; 苯胺蓝（水溶）; 酸性蓝 93; 甲基蓝

Database IDs

• CAS Number: 28983-56-4
• EC Number: 249-352-9
• MDL Number: MFCD00058509
• PubChem SID: 162102905
• PubChem CID: 14513727
• Color Index Number: 42780

CALCULATED PROPERTIES

• Acid pKa: -3.611182
• H Acceptors: 12
• H Donor: 3
• LogD (pH = 5.5): 2.4303417
• LogD (pH = 7.4): 2.3301487
• Log P: 3.8929586
• Molar Refractivity: 209.4234 cm^3
• Polarizability: 76.75807 Å^3
• Polar Surface Area: 205.19 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DB4958000; DB5044700
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: certified by the Biological Stain Commission; for microscopy (Bot., Hist.); indicator (pH 9.4-14.0)
• Empirical Formula (Hill Notation): C37H27N3Na2O9S3

DETAILS

MP Biomedicals - 02152643

C.I. 42780
Useful as a stain for connective tissue.

Sigma Aldrich - M5528

Suitability
Certified as aniline blue for use in Mallory′s connective tissue stain and as a substitute for fast green FCF in Gomori′s one-step trichrome procedure.