2,3-diamino-5-phenyl-7,8-bis(phenylamino)-5$l^{5},10-phenazin-5-ylium chloride

• ChemBase ID: 110523
• Molecular Formular: C30H25ClN6
• Molecular Mass: 505.0127
• Monoisotopic Mass: 504.18292251
• SMILES: [Cl-].Nc1cc2c(cc1N)[n+](c1ccccc1)c1cc(Nc3ccccc3)c(Nc3ccccc3)cc1n2
• Canonical SMILES: Nc1cc2c(cc1N)nc1c([n+]2c2ccccc2)cc(c(c1)Nc1ccccc1)Nc1ccccc1.[Cl-]
• InChI: InChI=1S/C30H24N6.ClH/c31-23-16-27-29(17-24(23)32)36(22-14-8-3-9-15-22)30-19-26(34-21-12-6-2-7-13-21)25(18-28(30)35-27)33-20-10-4-1-5-11-20;/h1-19H,(H5,31,32,33,34,35);1H
• InChIKey: ZMWAXVAETNTVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diamino-5-phenyl-7,8-bis(phenylamino)-5$l^{5},10-phenazin-5-ylium chloride
• IUPAC Traditional name: 2,3-diamino-5-phenyl-7,8-bis(phenylamino)-5$l^{5},10-phenazin-5-ylium chloride
• Synonyms: ACETIN BLUE

Database IDs

• CAS Number: 8004-98-6
• PubChem SID: 162096198
• PubChem CID: 25113200

CALCULATED PROPERTIES

• Acid pKa: 15.917703
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.1215692
• LogD (pH = 7.4): 2.651523
• Log P: 2.665687
• Molar Refractivity: 156.2811 cm^3
• Polarizability: 57.981094 Å^3
• Polar Surface Area: 92.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false