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3567-69-9 molecular structure
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disodium 4-[2-(1-oxo-4-sulfonato-1,2-dihydronaphthalen-2-ylidene)hydrazin-1-yl]naphthalene-1-sulfonate

ChemBase ID: 112653
Molecular Formular: C20H12N2Na2O7S2
Molecular Mass: 502.42802
Monoisotopic Mass: 501.9881313
SMILES and InChIs

SMILES:
[Na+].[Na+].[O-]S(=O)(=O)c1ccc(N/N=C\2/C=C(c3ccccc3C2=O)S(=O)(=O)[O-])c2ccccc12
Canonical SMILES:
O=C1/C(=N\Nc2ccc(c3c2cccc3)S(=O)(=O)[O-])/C=C(c2c1cccc2)S(=O)(=O)[O-].[Na+].[Na+]
InChI:
InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,21H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
InChIKey:
OJNIRNOPCQQNRY-UHFFFAOYSA-L

Cite this record

CBID:112653 http://www.chembase.cn/molecule-112653.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 4-[2-(1-oxo-4-sulfonato-1,2-dihydronaphthalen-2-ylidene)hydrazin-1-yl]naphthalene-1-sulfonate
IUPAC Traditional name
dipotassium 4-[2-(1-oxo-4-sulfonatonaphthalen-2-ylidene)hydrazin-1-yl]naphthalene-1-sulfonate
Synonyms
SOLOCHROME BRILLIANT BLUE
CAS Number
3567-69-9
PubChem SID
162098309
PubChem CID
5359894

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
05225174 external link Add to cart Please log in.
Data Source Data ID
PubChem 5359894 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.1592393  H Acceptors
H Donor LogD (pH = 5.5) -1.5299091 
LogD (pH = 7.4) -1.5303283  Log P 0.49921894 
Molar Refractivity 113.2659 cm3 Polarizability 44.844147 Å3
Polar Surface Area 155.86 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
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Boiling Point
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Density
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05225174 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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