tris[4-(dimethylamino)phenyl]methylium chloride

• ChemBase ID: 126748
• Molecular Formular: C25H30ClN3
• Molecular Mass: 407.9788
• Monoisotopic Mass: 407.21282566
• SMILES: [Cl-].CN(C)c1ccc(cc1)[C+](c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C
• Canonical SMILES: CN(c1ccc(cc1)[C+](c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C)C.[Cl-]
• InChI: InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1
• InChIKey: ZXJXZNDDNMQXFV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tris[4-(dimethylamino)phenyl]methylium chloride
• IUPAC Traditional name: tris[4-(dimethylamino)phenyl]methylium chloride
• Synonyms: Aniline violet; Basic violet 3; Baszol Violet 57L; Brilliant Violet 58; Hexamethyl-p-rosaniline chloride; Methylrosanilide chloride; Methyl Violet 10B; Methyl Violet 10BNS; Pyoktanin; Crystal violet

Database IDs

• CAS Number: 548-62-9
• EC Number: 208-953-6
• Beilstein Number: 3580948
• PubChem SID: 162221076
• PubChem CID: 11057
• ATC CODE: G01AX09; D01AE02
• CHEMBL: 64894
• Chemspider ID: 10588
• DrugBank ID: DB00406
• KEGG ID: D01046
• MeSH Name: Gentian+violet
• Unique Ingredient Identifier: J4Z741D6O5
• Wikipedia Title: Crystal_violet

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4079306
• LogD (pH = 7.4): 2.3555958
• Log P: 2.3548384
• Molar Refractivity: 122.8727 cm^3
• Polarizability: 45.84874 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205°C

Safety Information

• RTECS: BO9000000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• Risk Statements: R22, R40, R41, R50/53
• Safety Statements: S2, S26, S36/37/39, S46, S60, S61
• EU Index: 612-204-00-2
• GHS Pictograms: GHS corrosion; GHS environment; GHS exclamation mark; GHS health hazard
• GHS Signal Word: DANGER
• LD50: 1.2 g/kg (oral, mice); 1.0 g/kg (oral, rats)
• GHS Hazard statements: 302, 318, 351, 410
• GHS Precautionary statements: 273, 280, 305+351+338, 501