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8005-77-4 molecular structure
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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 and InChIs

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

Cite this record

CBID:126177 http://www.chembase.cn/molecule-126177.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
8005-77-4
PubChem SID
162220518
PubChem CID
13981
Chemspider ID
13374
Wikipedia Title
Bismarck_brown_Y

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.05942  H Acceptors
H Donor LogD (pH = 5.5) 3.4620583 
LogD (pH = 7.4) 3.4692373  Log P 3.4693294 
Molar Refractivity 113.4976 cm3 Polarizability 37.358913 Å3
Polar Surface Area 153.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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