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51550-25-5 molecular structure
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tetrasodium 4-hydroxy-5-[2-(8-hydroxy-1-oxo-3,6-disulfonato-1,2-dihydronaphthalen-2-ylidene)hydrazin-1-yl]naphthalene-2,7-disulfonate

ChemBase ID: 108440
Molecular Formular: C20H10N2Na4O15S4
Molecular Mass: 738.51688
Monoisotopic Mass: 737.85547875
SMILES and InChIs

SMILES:
[Na+].[Na+].[Na+].[Na+].Oc1cc(cc2cc(cc(N/N=C\3/C(=O)c4c(O)cc(cc4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])c12)S(=O)(=O)[O-])S(=O)(=O)[O-]
Canonical SMILES:
Oc1cc(cc2c1C(=O)/C(=N/Nc1cc(cc3c1c(O)cc(c3)S(=O)(=O)[O-])S(=O)(=O)[O-])/C(=C2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChI:
InChI=1S/C20H14N2O15S4.4Na/c23-14-6-11(39(29,30)31)2-8-1-10(38(26,27)28)5-13(17(8)14)21-22-19-16(41(35,36)37)4-9-3-12(40(32,33)34)7-15(24)18(9)20(19)25;;;;/h1-7,21,23-24H,(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;;/q;4*+1/p-4
InChIKey:
CBWXTVSARCWSMJ-UHFFFAOYSA-J

Cite this record

CBID:108440 http://www.chembase.cn/molecule-108440.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetrasodium 4-hydroxy-5-[2-(8-hydroxy-1-oxo-3,6-disulfonato-1,2-dihydronaphthalen-2-ylidene)hydrazin-1-yl]naphthalene-2,7-disulfonate
IUPAC Traditional name
tetrapotassium 4-hydroxy-5-[2-(8-hydroxy-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazin-1-yl]naphthalene-2,7-disulfonate
Synonyms
BERYLLON
CAS Number
51550-25-5
EC Number
257-273-6
PubChem SID
162094595
PubChem CID
5484634

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05207361 external link Add to cart Please log in.
Data Source Data ID
PubChem 5484634 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.4601912  H Acceptors 17 
H Donor LogD (pH = 5.5) -7.645044 
LogD (pH = 7.4) -7.7514243  Log P -5.937374 
Molar Refractivity 136.3044 cm3 Polarizability 55.564877 Å3
Polar Surface Area 310.72 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 - 05207361 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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