4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride

• ChemBase ID: 104411
• Molecular Formular: C22H24ClN3
• Molecular Mass: 365.89906
• Monoisotopic Mass: 365.16587546
• SMILES: Cl.Cc1cc(ccc1N)/C(=C/1\C=CC(=N)C(=C1)C)/c1ccc(N)c(C)c1
• Canonical SMILES: N=C1C=C/C(=C(\c2ccc(c(c2)C)N)/c2ccc(c(c2)C)N)/C=C1C.Cl
• InChI: InChI=1S/C22H23N3.ClH/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18;/h4-12,23H,24-25H2,1-3H3;1H
• InChIKey: IPSIPYMEZZPCPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride
• IUPAC Traditional name: 4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride
• Synonyms: Basic Violet 2; Magenta III; NEW FUCHSIN

Database IDs

• CAS Number: 3248-91-7
• EC Number: 221-831-7
• PubChem SID: 162091897
• PubChem CID: 14454445

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1279838
• LogD (pH = 7.4): 2.7349997
• Log P: 4.236755
• Molar Refractivity: 130.3936 cm^3
• Polarizability: 39.879257 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)
• RTECS: CX9825000

DETAILS

MP Biomedicals - 02155823

C.I. 42520 (Basic Violet 2; Magenta III)