4-[(E)-2-{3-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}diazen-1-yl]benzene-1,3-diamine

• ChemBase ID: 126177
• Molecular Formular: C18H18N8
• Molecular Mass: 346.38912
• Monoisotopic Mass: 346.16544262
• SMILES: N(=N\c1ccc(cc1N)N)/c1cccc(/N=N/c2ccc(N)cc2N)c1
• Canonical SMILES: Nc1ccc(c(c1)N)/N=N/c1cccc(c1)/N=N/c1ccc(cc1N)N
• InChI: InChI=1S/C18H18N8/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22/h1-10H,19-22H2/b25-23+,26-24+
• InChIKey: BDFZFGDTHFGWRQ-OGGGYYITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-{3-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}diazen-1-yl]benzene-1,3-diamine
• IUPAC Traditional name: bismarck brown Y
• Synonyms: Bismarck brown; Manchester brown; Phenylene brown; Basic Brown 1; C.I. 21000; Vesuvine BA; Bismarck brown Y

Database IDs

• CAS Number: 8005-77-4
• PubChem SID: 162220518
• PubChem CID: 13981
• Chemspider ID: 13374
• Wikipedia Title: Bismarck_brown_Y

CALCULATED PROPERTIES

• Acid pKa: 18.05942
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 3.4620583
• LogD (pH = 7.4): 3.4692373
• Log P: 3.4693294
• Molar Refractivity: 113.4976 cm^3
• Polarizability: 37.358913 Å^3
• Polar Surface Area: 153.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true