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

• ChemBase ID: 128584
• Molecular Formular: C18H22ClN3S
• Molecular Mass: 347.90538
• Monoisotopic Mass: 347.1222964
• SMILES: [Cl-].Cc1cc2nc3cc(C)c(cc3[s+]c2cc1NCC)NCC
• Canonical SMILES: CCNc1cc2[s+]c3cc(NCC)c(cc3nc2cc1C)C.[Cl-]
• InChI: InChI=1S/C18H22N3S.ClH/c1-5-19-13-9-17-15(7-11(13)3)21-16-8-12(4)14(20-6-2)10-18(16)22-17;/h7-10,19-20H,5-6H2,1-4H3;1H/q+1;/p-1
• InChIKey: NZYCYASKVWSANA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-bis(ethylamino)-2,8-dimethyl-5λ^4,10-phenothiazin-5-ylium chloride
• IUPAC Traditional name: 3,7-bis(ethylamino)-2,8-dimethyl-5λ^4,10-phenothiazin-5-ylium chloride
• Synonyms: New methylene blue; Basic Blue 24; Methylene Blue N; New Methylene Blue N

Database IDs

• CAS Number: 6586-05-6; 1934-16-3
• EC Number: 217-696-9
• MDL Number: MFCD00135878
• PubChem SID: 162222891; 24879556
• PubChem CID: 73518
• Chemspider ID: 16736255
• Wikipedia Title: New_methylene_blue
• 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: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 °C (dec.)(lit.); 239 °C
• Boiling Point: Decomposes
• Absorption Wavelength: λmax 590 nm; λmax 632 nm (2nd)

Safety Information

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

Product Information

• Compostion: Dye content, ~70%
• Empirical Formula (Hill Notation): C18H22ClN3S

DETAILS

Sigma Aldrich - 556416

Features and Benefits
Solvent soluble cationic thiazine dye
Packaging
1, 10 g in glass bottle