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trisodium 5-hydroxy-3-[2-(2-methyl-4-{3-methyl-4-[2-(1-oxo-4-sulfonato-1,2-dihydronaphthalen-2-ylidene)hydrazin-1-yl]phenyl}phenyl)hydrazin-1-ylidene]-4-oxo-3,4-dihydronaphthalene-2,7-disulfonate
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ChemBase ID:
107215
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Molecular Formular:
C34H23N4Na3O12S3
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Molecular Mass:
844.73033
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Monoisotopic Mass:
844.01676804
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SMILES and InChIs
SMILES:
[Na+].[Na+].[Na+].Cc1c(N/N=C\2/C=C(c3ccccc3C2=O)S(=O)(=O)[O-])ccc(c1)c1cc(C)c(N/N=C\2/C(=O)c3c(O)cc(cc3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])cc1
Canonical SMILES:
Cc1cc(ccc1N/N=C\1/C(=O)c2c(O)cc(cc2C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)C)N/N=C\1/C=C(c2c(C1=O)cccc2)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChI:
InChI=1S/C34H26N4O12S3.3Na/c1-17-11-19(7-9-25(17)35-37-27-16-29(52(45,46)47)23-5-3-4-6-24(23)33(27)40)20-8-10-26(18(2)12-20)36-38-32-30(53(48,49)50)14-21-13-22(51(42,43)44)15-28(39)31(21)34(32)41;;;/h3-16,35-36,39H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50);;;/q;3*+1/p-3
InChIKey:
ZNNBEUXBFXTDNG-UHFFFAOYSA-K
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Cite this record
CBID:107215 http://www.chembase.cn/molecule-107215.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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trisodium 5-hydroxy-3-[2-(2-methyl-4-{3-methyl-4-[2-(1-oxo-4-sulfonato-1,2-dihydronaphthalen-2-ylidene)hydrazin-1-yl]phenyl}phenyl)hydrazin-1-ylidene]-4-oxo-3,4-dihydronaphthalene-2,7-disulfonate
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IUPAC Traditional name
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tripotassium 5-hydroxy-3-[2-(2-methyl-4-{3-methyl-4-[2-(1-oxo-4-sulfonatonaphthalen-2-ylidene)hydrazin-1-yl]phenyl}phenyl)hydrazin-1-ylidene]-4-oxonaphthalene-2,7-disulfonate
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Synonyms
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CAS 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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-3.066126
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H Acceptors
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16
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H Donor
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3
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LogD (pH = 5.5)
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-0.5607555
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LogD (pH = 7.4)
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-0.56915754
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Log P
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2.488468
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Molar Refractivity
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195.3472 cm3
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Polarizability
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74.99415 Å3
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Polar Surface Area
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274.75 Å2
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Rotatable Bonds
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8
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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)
DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent