4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline phenol hydrochloride

• ChemBase ID: 104165
• Molecular Formular: C26H26ClN3O
• Molecular Mass: 431.95714
• Monoisotopic Mass: 431.17644015
• SMILES: Cl.Cc1cc(ccc1N)/C(=C/1\C=CC(=N)C=C1)/c1ccc(N)cc1.Oc1ccccc1
• Canonical SMILES: Oc1ccccc1.N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1.Cl
• InChI: InChI=1S/C20H19N3.C6H6O.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;7-6-4-2-1-3-5-6;/h2-12,21H,22-23H2,1H3;1-5,7H;1H/b20-14-,21-17?
• InChIKey: SBMTXXTWKMUNLY-AOGRTURASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline phenol hydrochloride
• IUPAC Traditional name: 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline phenol hydrochloride
• Synonyms: Parafuchsine & Phenol; CARBOL FUCHSIN

Database IDs

• CAS Number: 4197-24-4
• EC Number: 224-086-6
• PubChem SID: 162091633
• PubChem CID: 44134605

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.2402584
• LogD (pH = 7.4): 1.8651112
• Log P: 3.327783
• Molar Refractivity: 120.9953 cm^3
• Polarizability: 36.266407 Å^3
• Polar Surface Area: 75.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02154933

(Parafuchsine & Phenol) This compound is a mixture of basic fuchsin and phenol.