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5858-33-3 molecular structure
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disodium 4-[2-(naphthalen-1-yl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2,7-disulfonate

ChemBase ID: 106733
Molecular Formular: C20H12N2Na2O7S2
Molecular Mass: 502.42802
Monoisotopic Mass: 501.9881313
SMILES and InChIs

SMILES:
[Na+].[Na+].[O-]S(=O)(=O)c1cc2c(cc1)/C(=N\Nc1cccc3ccccc13)/C(=O)C(=C2)S(=O)(=O)[O-]
Canonical SMILES:
O=C1/C(=N/Nc2cccc3c2cccc3)/c2ccc(cc2C=C1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChI:
InChI=1S/C20H14N2O7S2.2Na/c23-20-18(31(27,28)29)11-13-10-14(30(24,25)26)8-9-16(13)19(20)22-21-17-7-3-5-12-4-1-2-6-15(12)17;;/h1-11,21H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
InChIKey:
MRVNLKITQIBNKU-UHFFFAOYSA-L

Cite this record

CBID:106733 http://www.chembase.cn/molecule-106733.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 4-[2-(naphthalen-1-yl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2,7-disulfonate
IUPAC Traditional name
dipotassium 4-[2-(naphthalen-1-yl)hydrazin-1-ylidene]-3-oxonaphthalene-2,7-disulfonate
Synonyms
LUXOL FAST RED
CAS Number
5858-33-3
PubChem SID
162093005
PubChem CID
5360092

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05201239 external link Add to cart Please log in.
Data Source Data ID
PubChem 5360092 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.8067708  H Acceptors
H Donor LogD (pH = 5.5) -1.2950788 
LogD (pH = 7.4) -1.2954367  Log P 0.50630575 
Molar Refractivity 113.341 cm3 Polarizability 44.848972 Å3
Polar Surface Area 155.86 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05201239 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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