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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
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ChemBase ID:
107273
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Molecular Formular:
C34H24N6Na4O14S4
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Molecular Mass:
960.80524
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Monoisotopic Mass:
959.9824106
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SMILES and InChIs
SMILES:
[Na+].[Na+].[Na+].[Na+].Cc1c(N/N=C/2\C=Cc3c(C2=O)c(N)c(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])ccc(c1)c1cc(C)c(N/N=C/2\C=Cc3c(C2=O)c(N)c(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])cc1
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
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Cite this record
CBID:107273 http://www.chembase.cn/molecule-107273.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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tetrapotassium 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
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Synonyms
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CAS Number
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EC Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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-3.3594973
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H Acceptors
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20
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H Donor
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4
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LogD (pH = 5.5)
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-3.7948196
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LogD (pH = 7.4)
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-3.796647
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Log P
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-1.1294347
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Molar Refractivity
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212.37 cm3
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Polarizability
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81.2866 Å3
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Polar Surface Area
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363.76 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
RTECS
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QJ6440000
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Show
data source
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MSDS Link
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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent