4-[(4-amino-3-methylphenyl)(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-iminium hydrochloride

• ChemBase ID: 127486
• Molecular Formular: C20H21ClN3+
• Molecular Mass: 338.85384
• Monoisotopic Mass: 338.14240037
• SMILES: Cl.[NH2+]=C1C=C/C(=C(\c2ccc(N)c(C)c2)/c2ccc(N)cc2)/C=C1
• Canonical SMILES: Nc1ccc(cc1)/C(=C/1\C=CC(=[NH2+])C=C1)/c1ccc(c(c1)C)N.Cl
• InChI: InChI=1S/C20H19N3.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;/h2-12,21H,22-23H2,1H3;1H/p+1/b20-14-,21-17?
• InChIKey: NIKFYOSELWJIOF-SVFFXJIWSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-amino-3-methylphenyl)(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-iminium hydrochloride
• IUPAC Traditional name: 4-[(4-amino-3-methylphenyl)(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-iminium hydrochloride
• Synonyms: Fuchsine

Database IDs

• CAS Number: 632-99-5
• PubChem SID: 162221805
• PubChem CID: 57456583
• Chemspider ID: 21106314
• Unique Ingredient Identifier: 8UUC89LHB2
• Wikipedia Title: Fuchsine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.2402584
• LogD (pH = 7.4): 1.8651112
• Log P: 3.327783
• Molar Refractivity: 121.7953 cm^3
• Polarizability: 36.557743 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 2650 mg/L (25°C) in water
• Melting Point: 200°C
• Vapor Pressure: 7.49E-10 mm Hg (25°C)
• Partition Coefficient: 2.920
• Henry Constant: 2.28E-15 atm-m^3/mole (25°C)
• Atmospheric OH Rate Constant: 4.75E-10 cm^3/molecule-sec (25°C)

Safety Information

• RTECS: 8053-09-6
• Main Hazard: Ingestion, inhalation, skin and eye contact, combustible at high temperature, slightly explosive around open flames and sparks.
• NFPA704:
  

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