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314-13-6 molecular structure
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tetrasodium 4-amino-6-[2-(4-{4-[2-(8-amino-1-oxo-5,7-disulfonato-1,2-dihydronaphthalen-2-ylidene)hydrazin-1-yl]-3-methylphenyl}-2-methylphenyl)hydrazin-1-ylidene]-5-oxo-5,6-dihydronaphthalene-1,3-disulfonate

ChemBase ID: 127375
Molecular Formular: C34H24N6Na4O14S4
Molecular Mass: 960.80524
Monoisotopic Mass: 959.9824106
SMILES and InChIs

SMILES:
[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1cc(c(N)c2c1C=C/C(=N\Nc1ccc(cc1C)c1ccc(N/N=C\3/C=Cc4c(cc(c(N)c4C3=O)S(=O)(=O)[O-])S(=O)(=O)[O-])c(C)c1)/C2=O)S(=O)(=O)[O-]
Canonical SMILES:
Cc1cc(ccc1N/N=C/1\C=Cc2c(C1=O)c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)C)N/N=C\1/C=Cc2c(C1=O)c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChI:
InChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42;;;;/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4
InChIKey:
KBNIFDASRCWYGC-UHFFFAOYSA-J

Cite this record

CBID:127375 http://www.chembase.cn/molecule-127375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetrasodium 4-amino-6-[2-(4-{4-[2-(8-amino-1-oxo-5,7-disulfonato-1,2-dihydronaphthalen-2-ylidene)hydrazin-1-yl]-3-methylphenyl}-2-methylphenyl)hydrazin-1-ylidene]-5-oxo-5,6-dihydronaphthalene-1,3-disulfonate
IUPAC Traditional name
tetrasodium 4-amino-6-[2-(4-{4-[2-(8-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazin-1-yl]-3-methylphenyl}-2-methylphenyl)hydrazin-1-ylidene]-5-oxonaphthalene-1,3-disulfonate
Synonyms
Evans blue
CAS Number
314-13-6
PubChem SID
162221696
PubChem CID
6321418
CHEMBL
1200712
KEGG ID
C19422
MeSH Name
Evans+blue
Wikipedia Title
Evans_blue

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.3594973  H Acceptors 20 
H Donor LogD (pH = 5.5) -2.096302 
LogD (pH = 7.4) -3.5969129  Log P -1.1195076 
Molar Refractivity 212.37 cm3 Polarizability 81.2866 Å3
Polar Surface Area 363.76 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

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