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tetrasodium 4-acetamido-5-oxo-6-(2-{7-sulfonato-4-[2-(4-sulfonatophenyl)diazen-1-yl]naphthalen-1-yl}hydrazin-1-ylidene)-5,6-dihydronaphthalene-1,7-disulfonate
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ChemBase ID:
126227
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Molecular Formular:
C28H17N5Na4O14S4
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Molecular Mass:
867.67876
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Monoisotopic Mass:
866.92456137
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SMILES and InChIs
SMILES:
CC(=O)Nc1c2c(c(cc1)S(=O)(=O)[O-])C=C(/C(=N\Nc1c3cc(ccc3c(cc1)/N=N/c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-])/C2=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
Canonical SMILES:
CC(=O)Nc1ccc(c2c1C(=O)/C(=N/Nc1ccc(c3c1cc(cc3)S(=O)(=O)[O-])/N=N/c1ccc(cc1)S(=O)(=O)[O-])/C(=C2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChI:
InChI=1S/C28H21N5O14S4.4Na/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38;;;;/h2-13,32H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;;/q;4*+1/p-4
InChIKey:
AGKKBBSOKGLVTM-UHFFFAOYSA-J
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Cite this record
CBID:126227 http://www.chembase.cn/molecule-126227.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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tetrasodium 4-acetamido-5-oxo-6-(2-{7-sulfonato-4-[2-(4-sulfonatophenyl)diazen-1-yl]naphthalen-1-yl}hydrazin-1-ylidene)-5,6-dihydronaphthalene-1,7-disulfonate
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IUPAC Traditional name
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tetrasodium 4-acetamido-5-oxo-6-(2-{7-sulfonato-4-[2-(4-sulfonatophenyl)diazen-1-yl]naphthalen-1-yl}hydrazin-1-ylidene)naphthalene-1,7-disulfonate
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Synonyms
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C.I. Food Black 1
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1743 Black
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Black PN
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Blue Black BN
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Brilliant Acid Black
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C.I. 28440
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Certicol Black PNW
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Cilefa Black B
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E 151
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Edicol Supra Black BN
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Hexacol Black PN
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L Black 8000
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Melan Black
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Xylene Black F
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Brilliant Black BN
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CAS Number
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PubChem SID
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PubChem CID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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-3.2891617
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H Acceptors
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18
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H Donor
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2
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LogD (pH = 5.5)
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-5.3927717
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LogD (pH = 7.4)
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-5.3928256
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Log P
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-3.213604
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Molar Refractivity
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181.5246 cm3
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Polarizability
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70.30215 Å3
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Polar Surface Area
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324.08 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
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent