bis(7-(dimethylamino)-N,N-dimethyl-4-nitro-3H-phenothiazin-3-iminium) dichlorozinc dichloride

• ChemBase ID: 155348
• Molecular Formular: C32H34Cl4N8O4S2Zn
• Molecular Mass: 865.98556
• Monoisotopic Mass: 862.01899633
• SMILES: CN(C)c1ccc2c(c1)sc1c(c(=[N+](C)C)ccc1n2)[N+](=O)[O-].CN(C)c1ccc2c(c1)sc1c(c(=[N+](C)C)ccc1n2)[N+](=O)[O-].[Cl-].[Cl-].Cl[Zn]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[Zn]Cl.[Cl-].[Cl-]
• 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: bis(7-(dimethylamino)-N,N-dimethyl-4-nitro-3H-phenothiazin-3-iminium) dichlorozinc dichloride
• IUPAC Traditional name: bis(7-(dimethylamino)-N,N-dimethyl-4-nitrophenothiazin-3-iminium) zinc chloride dichloride
• Synonyms: Basic Green 5; Methylene Green zinc chloride double salt

Database IDs

• CAS Number: 224967-52-6
• MDL Number: MFCD00151524
• PubChem SID: 24897179; 162249486; 24884999
• PubChem CID: 16211533
• Color Index Number: 52020

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8603728
• LogD (pH = 7.4): -0.8588073
• Log P: -0.8587873
• Molar Refractivity: 110.1747 cm^3
• Polarizability: 34.632717 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: for microscopy (Hist.)
• Compostion: Dye content, ≥80%
• Empirical Formula (Hill Notation): C16H17ClN4O2S · 0.5ZnCl2

DETAILS

Sigma Aldrich - M7766

Packaging
25 g in glass bottle