3-amino-7-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-2,8-dimethyl-5-phenyl-5λ5,10-phenazin-5-ylium chloride

• ChemBase ID: 137612
• Molecular Formular: C30H24ClN5O
• Molecular Mass: 505.99746
• Monoisotopic Mass: 505.16693809
• SMILES: Cc1cc2c(cc1N)[n+](c1cc(c(cc1n2)C)/N=N/c1c2ccccc2ccc1O)c1ccccc1.[Cl-]
• Canonical SMILES: Cc1cc2nc3cc(C)c(cc3[n+](c2cc1/N=N/c1c(O)ccc2c1cccc2)c1ccccc1)N.[Cl-]
• InChI: InChI=1S/C30H23N5O.ClH/c1-18-14-25-27(16-23(18)31)35(21-9-4-3-5-10-21)28-17-24(19(2)15-26(28)32-25)33-34-30-22-11-7-6-8-20(22)12-13-29(30)36;/h3-17H,1-2H3,(H2,31,33,36);1H
• InChIKey: SCMDRBZEIUMBBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-7-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-2,8-dimethyl-5-phenyl-5λ^5,10-phenazin-5-ylium chloride
• IUPAC Traditional name: 3-amino-7-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-2,8-dimethyl-5-phenyl-5λ^5,10-phenazin-5-ylium chloride
• Synonyms: Basic Blue 16; Indoine Blue; 健那蓝; 吲哚因蓝

Database IDs

• CAS Number: 4569-88-4
• EC Number: 224-951-8
• MDL Number: MFCD00011924
• PubChem SID: 162231874; 24851979
• PubChem CID: 9575841
• Color Index Number: 12210

CALCULATED PROPERTIES

• Acid pKa: 11.834452
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.733126
• LogD (pH = 7.4): 4.7359195
• Log P: 4.7334094
• Molar Refractivity: 157.4408 cm^3
• Polarizability: 58.285183 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 589 nm

Safety Information

• RTECS: SG1608000
• German water hazard class: 3

Product Information

• Compostion: Dye content, 70%
• Empirical Formula (Hill Notation): C30H24ClN5O