bis(3,7-bis(ethylamino)-2,8-dimethyl-5λ4,10-phenothiazin-5-ylium) dichlorozinc dichloride

• ChemBase ID: 104130
• Molecular Formular: C36H44Cl4N6S2Zn
• Molecular Mass: 832.09676
• Monoisotopic Mass: 828.11144016
• SMILES: [Cl-].[Cl-].CCNc1cc2[s+]c3c(cc(C)c(NCC)c3)nc2cc1C.CCNc1cc2[s+]c3c(cc(C)c(NCC)c3)nc2cc1C.Cl[Zn]Cl
• Canonical SMILES: CCNc1cc2[s+]c3cc(NCC)c(cc3nc2cc1C)C.CCNc1cc2[s+]c3cc(NCC)c(cc3nc2cc1C)C.Cl[Zn]Cl.[Cl-].[Cl-]
• InChI: InChI=1S/2C18H22N3S.4ClH.Zn/c2*1-5-19-13-9-17-15(7-11(13)3)21-16-8-12(4)14(20-6-2)10-18(16)22-17;;;;;/h2*7-10,19-20H,5-6H2,1-4H3;4*1H;/q2*+1;;;;;+2/p-4
• InChIKey: MCBJJSJOIVJYQY-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3,7-bis(ethylamino)-2,8-dimethyl-5λ^4,10-phenothiazin-5-ylium) dichlorozinc dichloride; bis(3,7-bis(ethylamino)-2,8-dimethyl-5$l^{4},10-phenothiazin-5-ylium) dichlorozinc dichloride
• IUPAC Traditional name: bis(3,7-bis(ethylamino)-2,8-dimethyl-5λ^4,10-phenothiazin-5-ylium) zinc chloride dichloride; bis(3,7-bis(ethylamino)-2,8-dimethyl-5$l^{4},10-phenothiazin-5-ylium) zinc chloride dichloride
• Synonyms: Basic Blue 24; Methylene Blue N; New Methylene Blue N zinc chloride double salt; New Methylene Blue N; BASIC BLUE 24

Database IDs

• CAS Number: 6586-05-6
• EC Number: 229-516-6
• MDL Number: MFCD00078135
• PubChem SID: 162091413; 24852036; 24886368
• PubChem CID: 18531112
• Color Index Number: 52030

CALCULATED PROPERTIES

• Acid pKa: 19.662039
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1163955
• LogD (pH = 7.4): 3.0836668
• Log P: 3.083231
• Molar Refractivity: 98.0859 cm^3
• Polarizability: 38.080128 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >240 °C (dec.)(lit.)
• Absorption Wavelength: λmax 591 nm; λmax 630 nm (2nd)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Flammable (F); Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: 36/37/38; R:15-17-58
• Safety Statements: 26-36; S:7/8-61
• Emergency Response Guidebook(ERG) Number: 171
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: Dye Content ~90%
• Grade: for microscopy
• Compostion: Dye content, 90%
• Linear Formula: C18H22N3SCl · 1/2ZnCl2
• Empirical Formula (Hill Notation): C18H22ClN3S · 0.5ZnCl2

DETAILS

MP Biomedicals - 02154812

C.I. 52030
Zinc Chloride Double Salt
Dye content: ~ 90%

Sigma Aldrich - 202096

Packaging
10 g in glass bottle