3-amino-2,8-dimethyl-7-[2-(2-oxo-1,2-dihydronaphthalen-1-ylidene)hydrazin-1-yl]-5-phenyl-5$l^{5},10-phenazin-5-ylium chloride

• ChemBase ID: 107116
• Molecular Formular: C30H24ClN5O
• Molecular Mass: 505.99746
• Monoisotopic Mass: 505.16693809
• SMILES: [Cl-].Cc1cc2c(cc1N)[n+](c1ccccc1)c1cc(N/N=C\3/C(=O)C=Cc4ccccc34)c(C)cc1n2
• Canonical SMILES: O=C1C=Cc2c(/C/1=N\Nc1cc3c(cc1C)nc1c([n+]3c3ccccc3)cc(c(c1)C)N)cccc2.[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-2,8-dimethyl-7-[2-(2-oxo-1,2-dihydronaphthalen-1-ylidene)hydrazin-1-yl]-5-phenyl-5$l^{5},10-phenazin-5-ylium chloride
• IUPAC Traditional name: 3-amino-2,8-dimethyl-7-[2-(2-oxonaphthalen-1-ylidene)hydrazin-1-yl]-5-phenyl-5$l^{5},10-phenazin-5-ylium chloride
• Synonyms: INDOINE BLUE

Database IDs

• CAS Number: 4569-88-4
• EC Number: 224-951-8
• PubChem SID: 162093001
• PubChem CID: 5483203

CALCULATED PROPERTIES

• Acid pKa: 13.272854
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9657428
• LogD (pH = 7.4): 3.9891922
• Log P: 3.9895222
• Molar Refractivity: 156.5354 cm^3
• Polarizability: 56.823853 Å^3
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: SG1608000

DETAILS

MP Biomedicals - 05202620

MP Biomedicals Rare Chemical collection