3-amino-7-(dimethylamino)-2-methyl-5λ4,10-phenothiazin-5-ylium chloride

• ChemBase ID: 129942
• Molecular Formular: C15H16ClN3S
• Molecular Mass: 305.82564
• Monoisotopic Mass: 305.07534621
• SMILES: [Cl-].CN(C)c1ccc2nc3cc(C)c(N)cc3[s+]c2c1
• Canonical SMILES: CN(c1ccc2c(c1)[s+]c1c(n2)cc(c(c1)N)C)C.[Cl-]
• InChI: InChI=1S/C15H16N3S.ClH/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H/q+1;/p-1
• InChIKey: HNONEKILPDHFOL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-7-(dimethylamino)-2-methyl-5λ^4,10-phenothiazin-5-ylium chloride
• IUPAC Traditional name: 3-amino-7-(dimethylamino)-2-methyl-5λ^4,10-phenothiazin-5-ylium chloride
• Synonyms: Toluidine blue O; Tolonium chloride

Database IDs

• CAS Number: 92-31-9
• PubChem SID: 162224228
• PubChem CID: 7083; 7084
• Chemspider ID: 11239098
• MeSH Name: Tolonium+chloride
• Wikipedia Title: Tolonium_chloride

CALCULATED PROPERTIES

• Acid pKa: 19.811054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1892936
• LogD (pH = 7.4): 2.1897495
• Log P: 2.1897552
• Molar Refractivity: 82.2889 cm^3
• Polarizability: 32.62177 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true