(4-amino-3-methylphenyl)bis(4-aminophenyl)methylium chloride

• ChemBase ID: 106683
• Molecular Formular: C20H20ClN3
• Molecular Mass: 337.8459
• Monoisotopic Mass: 337.13457534
• SMILES: [Cl-].Cc1cc(ccc1N)[C+](c1ccc(N)cc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)[C+](c1ccc(c(c1)C)N)c1ccc(cc1)N.[Cl-]
• InChI: InChI=1S/C20H20N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12H,21-23H2,1H3;1H/q+1;/p-1
• InChIKey: ZYSSQPQJLFIRBX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-amino-3-methylphenyl)bis(4-aminophenyl)methylium chloride
• IUPAC Traditional name: (4-amino-3-methylphenyl)bis(4-aminophenyl)methylium chloride
• Synonyms: BASIC FUCHSIN HYDROCHLORIDE

Database IDs

• PubChem SID: 162105615
• PubChem CID: 458935

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.21963902
• LogD (pH = 7.4): 0.05987311
• Log P: 0.057350293
• Molar Refractivity: 98.7293 cm^3
• Polarizability: 36.53888 Å^3
• Polar Surface Area: 78.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 04806421

C.I. 42510
Stains glycoproteins and mucopolysaccharides. Also used as tracking dye for proteins in acidic pH systems. Post-staining with Naphthol Blue Black preserves the bands longer.
SUSPECTED CANCER AGENT!