zinc(2+) ion bis(7-(dimethylamino)-N,N-dimethyl-4-nitro-3H-phenothiazin-3-iminium) tetrachloride

• ChemBase ID: 293187
• Molecular Formular: C32H34Cl4N8O4S2Zn
• Molecular Mass: 865.98556
• Monoisotopic Mass: 862.01899633
• SMILES: [Cl-].[Zn+2].[Cl-].[O-][N+](=O)c1c2sc3c(ccc(N(C)C)c3)nc2ccc1=[N+](C)C.[O-][N+](=O)c1c2sc3c(nc2ccc1=[N+](C)C)ccc(N(C)C)c3.[Cl-].[Cl-]
• Canonical SMILES: [O-][N+](=O)c1c2sc3cc(ccc3nc2ccc1=[N+](C)C)N(C)C.[O-][N+](=O)c1c2sc3cc(ccc3nc2ccc1=[N+](C)C)N(C)C.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2]
• InChI: InChI=1S/2C16H17N4O2S.4ClH.Zn/c2*1-18(2)10-5-6-11-14(9-10)23-16-12(17-11)7-8-13(19(3)4)15(16)20(21)22;;;;;/h2*5-9H,1-4H3;4*1H;/q2*+1;;;;;+2/p-4
• InChIKey: ZGFKRQWRLSADBE-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion bis(7-(dimethylamino)-N,N-dimethyl-4-nitro-3H-phenothiazin-3-iminium) tetrachloride
• IUPAC Traditional name: zinc(2+) ion bis(7-(dimethylamino)-N,N-dimethyl-4-nitrophenothiazin-3-iminium) tetrachloride
• Synonyms: Basic Green 5

Database IDs

• CAS Number: 224967-52-6
• MDL Number: MFCD00151525
• PubChem SID: 180678718
• PubChem CID: 71464122

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.85100526
• LogD (pH = 7.4): -0.84950644
• Log P: -0.8494873
• Molar Refractivity: 109.1705 cm^3
• Polarizability: 34.632717 Å^3
• Polar Surface Area: 61.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%