bis(7-amino-N,N,8-trimethyl-3H-phenothiazin-3-iminium) dichlorozinc dichloride

• ChemBase ID: 158221
• Molecular Formular: C30H32Cl4N6S2Zn
• Molecular Mass: 747.93728
• Monoisotopic Mass: 744.01753977
• SMILES: Cc1cc2c(cc1N)sc1cc(=[N+](C)C)ccc1n2.Cc1cc2c(cc1N)sc1cc(=[N+](C)C)ccc1n2.[Cl-].[Cl-].Cl[Zn]Cl
• Canonical SMILES: Cc1cc2nc3ccc(=[N+](C)C)cc3sc2cc1N.Cc1cc2nc3ccc(=[N+](C)C)cc3sc2cc1N.Cl[Zn]Cl.[Cl-].[Cl-]
• InChI: InChI=1S/2C15H15N3S.4ClH.Zn/c2*1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13;;;;;/h2*4-8,16H,1-3H3;4*1H;/q;;;;;;+2/p-2
• InChIKey: DAQXTSXITPUGRG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(7-amino-N,N,8-trimethyl-3H-phenothiazin-3-iminium) dichlorozinc dichloride
• IUPAC Traditional name: bis(7-amino-N,N,8-trimethylphenothiazin-3-iminium) zinc chloride dichloride
• Synonyms: Toluidine Blue; 甲苯胺蓝

Database IDs

• CAS Number: 6586-04-5
• MDL Number: MFCD03548293
• Beilstein Number: 4068052
• PubChem SID: 24889244; 162252357
• PubChem CID: 11456928
• Color Index Number: 52040

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0453479
• LogD (pH = 7.4): -1.0433495
• Log P: -1.043324
• Molar Refractivity: 99.194 cm^3
• Polarizability: 30.81272 Å^3
• Polar Surface Area: 41.39 Å^2
• Rotatable Bonds: 0
• 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., Vit.)
• Empirical Formula (Hill Notation): C15H16ClN3S · 0.5ZnCl2