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trisodium 2,5-dichloro-4-(4-{2-[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazen-1-yl}-5-hydroxy-3-methyl-1H-pyrazol-1-yl)benzene-1-sulfonate
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ChemBase ID:
103514
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Molecular Formular:
C25H15Cl3N9Na3O10S3
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Molecular Mass:
872.96421
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Monoisotopic Mass:
870.88626661
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SMILES and InChIs
SMILES:
[Na+].[Na+].[Na+].Cc1nn(c(O)c1/N=N/c1c(ccc(Nc2nc(Cl)nc(Nc3ccc(cc3)S(=O)(=O)[O-])n2)c1)S(=O)(=O)[O-])c1cc(Cl)c(cc1Cl)S(=O)(=O)[O-]
Canonical SMILES:
Clc1nc(nc(n1)Nc1ccc(cc1)S(=O)(=O)[O-])Nc1ccc(c(c1)/N=N/c1c(C)nn(c1O)c1cc(Cl)c(cc1Cl)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChI:
InChI=1S/C25H18Cl3N9O10S3.3Na/c1-11-21(22(38)37(36-11)18-9-16(27)20(10-15(18)26)50(45,46)47)35-34-17-8-13(4-7-19(17)49(42,43)44)30-25-32-23(28)31-24(33-25)29-12-2-5-14(6-3-12)48(39,40)41;;;/h2-10,38H,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33);;;/q;3*+1/p-3
InChIKey:
QXJTZPSZQDHAKZ-UHFFFAOYSA-K
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Cite this record
CBID:103514 http://www.chembase.cn/molecule-103514.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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trisodium 2,5-dichloro-4-(4-{2-[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazen-1-yl}-5-hydroxy-3-methyl-1H-pyrazol-1-yl)benzene-1-sulfonate
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IUPAC Traditional name
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tripotassium 2,5-dichloro-4-(4-{2-[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazen-1-yl}-5-hydroxy-3-methylpyrazol-1-yl)benzenesulfonate
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trisodium 2,5-dichloro-4-(4-{2-[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazen-1-yl}-5-hydroxy-3-methylpyrazol-1-yl)benzenesulfonate
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Synonyms
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Cibacron Brilliant Yellow 3G-P
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REACTIVE YELLOW 2
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Reactive yellow 2
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Cibacron Brilliant Yellow 3G-P
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CAS Number
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EC Number
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MDL Number
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PubChem SID
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PubChem CID
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Color Index Number
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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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-3.4481013
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H Acceptors
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18
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H Donor
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3
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LogD (pH = 5.5)
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-1.4526114
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LogD (pH = 7.4)
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-2.394914
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Log P
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-2.436848
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Molar Refractivity
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181.503 cm3
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Polarizability
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69.67981 Å3
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Polar Surface Area
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297.1 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
MP Biomedicals
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent