4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride

• ChemBase ID: 108984
• Molecular Formular: C24H28ClN3
• Molecular Mass: 393.95222
• Monoisotopic Mass: 393.19717559
• SMILES: [Cl-].CNc1ccc(cc1)/C(=C/1\C=CC(=[N+](C)C)C=C1)/c1ccc(cc1)N(C)C
• Canonical SMILES: CNc1ccc(cc1)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1ccc(cc1)N(C)C.[Cl-]
• InChI: InChI=1S/C24H27N3.ClH/c1-25-21-12-6-18(7-13-21)24(19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5;/h6-17H,1-5H3;1H
• InChIKey: JFTBTTPUYRGXDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride
• IUPAC Traditional name: 4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride
• Synonyms: METHYL VIOLET; Methyl Violet; 甲基紫罗兰

Database IDs

• CAS Number: 8004-87-3
• MDL Number: MFCD00001656
• PubChem SID: 162096126
• PubChem CID: 2724052

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6839613
• LogD (pH = 7.4): 0.7592401
• Log P: 0.7602454
• Molar Refractivity: 141.7691 cm^3
• Polarizability: 44.02436 Å^3
• Polar Surface Area: 18.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid

Safety Information

• RTECS: GC8425000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39
• TSCA Listed: 是

Product Information

• Purity: 0.02% w/v aq. soln.

DETAILS

MP Biomedicals - 05209437

MP Biomedicals Rare Chemical collection