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disodium 3-oxo-2-(3-oxo-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene)-2,3-dihydro-1H-indole-5-sulfonate
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ChemBase ID:
130783
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Molecular Formular:
C16H8N2Na2O8S2
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Molecular Mass:
466.35286
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Monoisotopic Mass:
465.95174579
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SMILES and InChIs
SMILES:
c1cc2c(cc1S(=O)(=O)[O-])C(=O)/C(=C\1/C(=O)c3cc(ccc3N1)S(=O)(=O)[O-])/N2.[Na+].[Na+]
Canonical SMILES:
O=C1/C(=C/2\Nc3c(C2=O)cc(cc3)S(=O)(=O)[O-])/Nc2c1cc(cc2)S(=O)(=O)[O-].[Na+].[Na+]
InChI:
InChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b14-13+;;
InChIKey:
KHLVKKOJDHCJMG-QDBORUFSSA-L
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Cite this record
CBID:130783 http://www.chembase.cn/molecule-130783.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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disodium 3-oxo-2-(3-oxo-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene)-2,3-dihydro-1H-indole-5-sulfonate
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IUPAC Traditional name
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disodium 3-oxo-2-(3-oxo-5-sulfonato-1H-indol-2-ylidene)-1H-indole-5-sulfonate
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Synonyms
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Indigo carmine solution
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Acid Blue 74
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Indigo-5,5′-disulfonic acid disodium salt
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Indigocarmine
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Indigo-5,5'-disulfonic acid disodium salt
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C.I. 73051
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Indigo carmine
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Sodium 3,3'-dioxo-[2,2'-biindolinylidene]-5,5'-disulfonate
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靛蓝胭脂红 溶液
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酸性蓝 74
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靛胭脂
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靛蓝-5,5′-二磺酸 二钠盐
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靛蓝胭脂红
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CAS Number
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EC Number
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MDL Number
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Beilstein Number
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Merck Index
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PubChem SID
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PubChem CID
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E 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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-2.8254974
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H Acceptors
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10
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H Donor
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2
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LogD (pH = 5.5)
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-3.7404187
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LogD (pH = 7.4)
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-3.880177
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Log P
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1.014174
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Molar Refractivity
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99.0426 cm3
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Polarizability
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37.22223 Å3
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Polar Surface Area
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172.6 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
55928
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General description Visit our Titration Center to learn more. |
Sigma Aldrich -
131164
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Packaging 25, 100 g in glass bottle Suitability Used as a collagen stain and in procedures using red nuclear stains. |
PATENTS
PATENTS
PubChem Patent
Google Patent