7-(dimethylamino)-N,N-dimethyl-4-nitro-3H-phenothiazin-3-iminium chloride

• ChemBase ID: 108764
• Molecular Formular: C16H17ClN4O2S
• Molecular Mass: 364.84978
• Monoisotopic Mass: 364.07607448
• SMILES: [Cl-].CN(C)c1ccc2nc3ccc(=[N+](C)C)c(c3sc2c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c2sc3cc(ccc3nc2ccc1=[N+](C)C)N(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: 7-(dimethylamino)-N,N-dimethyl-4-nitro-3H-phenothiazin-3-iminium chloride
• IUPAC Traditional name: 7-(dimethylamino)-N,N-dimethyl-4-nitrophenothiazin-3-iminium chloride
• Synonyms: METHYLENE GREEN; Basic Green 5; CI 52020

Database IDs

• CAS Number: 2679-01-8
• EC Number: 220-231-2
• PubChem SID: 162094422
• PubChem CID: 75889
• Wikipedia Title: Methylene_green

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: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: SP5775000

DETAILS

MP Biomedicals - 05208636

MP Biomedicals Rare Chemical collection