zinc(2+) ion 4-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-N-ethyl-N,N-dimethylanilinium tetrachloride

• ChemBase ID: 106682
• Molecular Formular: C27H35Cl4N3Zn
• Molecular Mass: 608.7789
• Monoisotopic Mass: 605.08765086
• SMILES: [Cl-].[Cl-].[Cl-].[Cl-].[Zn+2].CC[N+](C)(C)c1ccc(cc1)/C(=C/1\C=CC(=[N+](C)C)C=C1)/c1ccc(cc1)N(C)C
• Canonical SMILES: CC[N+](c1ccc(cc1)/C(=C/1\C=CC(=[N+](C)C)C=C1)/c1ccc(cc1)N(C)C)(C)C.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2]
• InChI: InChI=1S/C27H35N3.4ClH.Zn/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;4*1H;/q+2;;;;;+2/p-4
• InChIKey: ZKOGXCSOLMZRAZ-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion 4-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-N-ethyl-N,N-dimethylanilinium tetrachloride
• IUPAC Traditional name: zinc, ion (zn2+) 4-{[4-(dimethylamino)phenyl][4-(dimethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-N-ethyl-N,N-dimethylanilinium tetrachloride
• Synonyms: CI 42590; 4-[[4-(Dimethylamino) phenyl][4-(dimethyliminio) cyclohexa-2,5-dien-1-ylidene] methyl]-N-ethyl-N,N-bromide chloride, compound with zinc chloride; METHYL GREEN

Database IDs

• CAS Number: 7114-03-6
• EC Number: 230-415-4
• PubChem SID: 162093019
• PubChem CID: 44134822

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

DETAILS

MP Biomedicals - 04806408

C.I. 42590
DNA stain useful as a tracking dye in acid buffers. Also able to track native DNA in some neutral systems.

MP Biomedicals - 04806404

C.I. 42590
DNA stain useful as a tracking dye in acid buffers. Also able to track native DNA in some neutral systems.