4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-iminium chloride

• ChemBase ID: 155949
• Molecular Formular: C22H24ClN3
• Molecular Mass: 365.89906
• Monoisotopic Mass: 365.16587546
• SMILES: Cc1cc(ccc1N)/C(=C\1/C=CC(=[NH2+])C(=C1)C)/c1ccc(c(c1)C)N.[Cl-]
• Canonical SMILES: CC1=C/C(=C(\c2ccc(c(c2)C)N)/c2ccc(c(c2)C)N)/C=CC1=[NH2+].[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-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-iminium chloride
• IUPAC Traditional name: 4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-iminium chloride
• Synonyms: Basic Violet 2; Fuchsin N; Magenta™ III; New Fuchsin

Database IDs

• CAS Number: 3248-91-7
• EC Number: 221-831-7
• MDL Number: MFCD00012567
• Beilstein Number: 8740867
• PubChem SID: 162250087; 24886367
• PubChem CID: 18611
• Color Index Number: 42520

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.1279838
• LogD (pH = 7.4): 2.7349997
• Log P: 4.236755
• Molar Refractivity: 131.1936 cm^3
• Polarizability: 40.170578 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 553 nm

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38-40
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H351
• GHS Precautionary statements: P261-P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Grade: for microscopy
• Linear Formula: C22H24N3Cl

DETAILS

Sigma Aldrich - 72200

Legal Information
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