4-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-N-ethyl-N,N-dimethylanilinium bromide chloride

• ChemBase ID: 303670
• Molecular Formular: C27H35BrClN3
• Molecular Mass: 516.9439
• Monoisotopic Mass: 515.17028782
• SMILES: C([N+](C)(C)c1ccc(cc1)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1ccc(cc1)N(C)C)C.[Cl-].[Br-]
• Canonical SMILES: CC[N+](c1ccc(cc1)/C(=C/1\C=CC(=[N+](C)C)C=C1)/c1ccc(cc1)N(C)C)(C)C.[Cl-].[Br-]
• InChI: InChI=1S/C27H35N3.BrH.ClH/c1-8-30(6,7)26-19-13-23(14-20-26)27(21-9-15-24(16-10-21)28(2)3)22-11-17-25(18-12-22)29(4)5;;/h9-20H,8H2,1-7H3;2*1H/q+2;;/p-2
• InChIKey: IDAQSADEMXDTKN-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-N-ethyl-N,N-dimethylanilinium bromide chloride
• IUPAC Traditional name: 4-{[4-(dimethylamino)phenyl][4-(dimethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-N-ethyl-N,N-dimethylanilinium bromide chloride
• Synonyms: C.I. 42590; Ethyl Green; Methyl Green; 甲基绿

Database IDs

• CAS Number: 14855-76-6
• EC Number: 238-920-1
• MDL Number: MFCD00036449
• Merck Index: 146082

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.3387468
• LogD (pH = 7.4): -2.2965856
• Log P: -2.2960205
• Molar Refractivity: 165.9452 cm^3
• Polarizability: 49.86273 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Liquid

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 0.1% w/v aq. soln.