3-amino-7-(dimethylamino)-2-methyl-5$l^{5},10-phenazin-5-ylium-5-yl chloride

• ChemBase ID: 108618
• Molecular Formular: C15H16ClN4
• Molecular Mass: 287.76734
• Monoisotopic Mass: 287.10634921
• SMILES: [Cl-].CN(C)c1ccc2nc3cc(C)c(N)cc3[n+]c2c1
• Canonical SMILES: CN(c1ccc2c(c1)[n+]c1c(n2)cc(c(c1)N)C)C.[Cl-]
• InChI: InChI=1S/C15H16N4.ClH/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H/q+1;/p-1
• InChIKey: RCRNIEHUVFTQJE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-7-(dimethylamino)-2-methyl-5$l^{5},10-phenazin-5-ylium-5-yl chloride
• IUPAC Traditional name: 3-amino-7-(dimethylamino)-2-methyl-5$l^{5},10-phenazin-5-ylium-5-yl chloride
• Synonyms: KERNECHTROT

Database IDs

• CAS Number: 6409-77-4
• EC Number: 229-088-0
• PubChem SID: 162095658
• PubChem CID: 44135608

CALCULATED PROPERTIES

• Acid pKa: 19.556538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3896756
• LogD (pH = 7.4): 2.3897543
• Log P: 2.3897552
• Molar Refractivity: 80.7394 cm^3
• Polarizability: 31.329882 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208091

MP Biomedicals Rare Chemical collection