3,7-bis(dimethylamino)-4-nitro-5$l^{4},10-phenothiazin-5-ylium chloride

• ChemBase ID: 103718
• Molecular Formular: C16H17ClN4O2S
• Molecular Mass: 364.84978
• Monoisotopic Mass: 364.07607448
• SMILES: [Cl-].CN(C)c1cc2c(cc1)nc1ccc(N(C)C)c(c1[s+]2)[N+](=O)[O-]
• Canonical SMILES: CN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1[N+](=O)[O-])N(C)C)C.[Cl-]
• InChI: InChI=1S/C16H17N4O2S.ClH/c1-18(2)10-5-6-11-14(9-10)23-16-12(17-11)7-8-13(19(3)4)15(16)20(21)22;/h5-9H,1-4H3;1H/q+1;/p-1
• InChIKey: YYGBVRCTHASBKD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-bis(dimethylamino)-4-nitro-5$l^{4},10-phenothiazin-5-ylium chloride
• IUPAC Traditional name: 3,7-bis(dimethylamino)-4-nitro-5$l^{4},10-phenothiazin-5-ylium chloride
• Synonyms: C.I. 52020; 3, 7-Bis(Dimethylamino)-4-Nitro-Phenothiazin-5-Ium Chloride; METHYLENE GREEN

Database IDs

• CAS Number: 2679-01-8
• EC Number: 220-231-2
• PubChem SID: 162091341
• PubChem CID: 75889

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5532835
• LogD (pH = 7.4): 2.5532877
• Log P: 2.5532877
• Molar Refractivity: 94.3006 cm^3
• Polarizability: 36.35126 Å^3
• Polar Surface Area: 65.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: SP5775000

Product Information

• Purity: Dye Content ~65%

DETAILS

MP Biomedicals - 02152644

C.I. 52020
Dye content: ~ 65%