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6375-55-9 molecular structure
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disodium 5-[2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]-2-{4-[2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]-2-sulfonatophenyl}benzene-1-sulfonate

ChemBase ID: 158542
Molecular Formular: C32H24N8Na2O8S2
Molecular Mass: 758.6913
Monoisotopic Mass: 758.09539033
SMILES and InChIs

SMILES:
CC1=NN(C(=O)C1/N=N/c1cc(c(cc1)c1c(cc(cc1)/N=N/C1C(=O)N(N=C1C)c1ccccc1)S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccccc1.[Na+].[Na+]
Canonical SMILES:
CC1=NN(C(=O)C1/N=N/c1ccc(c(c1)S(=O)(=O)[O-])c1ccc(cc1S(=O)(=O)[O-])/N=N/C1C(=NN(C1=O)c1ccccc1)C)c1ccccc1.[Na+].[Na+]
InChI:
InChI=1S/C32H26N8O8S2.2Na/c1-19-29(31(41)39(37-19)23-9-5-3-6-10-23)35-33-21-13-15-25(27(17-21)49(43,44)45)26-16-14-22(18-28(26)50(46,47)48)34-36-30-20(2)38-40(32(30)42)24-11-7-4-8-12-24;;/h3-18,29-30H,1-2H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2
InChIKey:
ZRYQXQUPWQNYSX-UHFFFAOYSA-L

Cite this record

CBID:158542 http://www.chembase.cn/molecule-158542.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 5-[2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]-2-{4-[2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]-2-sulfonatophenyl}benzene-1-sulfonate
IUPAC Traditional name
disodium 5-[2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazen-1-yl]-2-{4-[2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazen-1-yl]-2-sulfonatophenyl}benzenesulfonate
Synonyms
Acid Yellow 42
CAS Number
6375-55-9
EC Number
228-940-9
MDL Number
MFCD00003139
PubChem SID
162252678
PubChem CID
22866
Color Index Number
22910

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
210374 external link Add to cart Please log in.
Data Source Data ID
PubChem 22866 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 1.3224262  Molar Refractivity 180.389 cm3
Polarizability 69.9984 Å3 Polar Surface Area 229.18 Å2
Rotatable Bonds Lipinski's Rule of Five false 
Acid pKa -3.0060012  H Acceptors 14 
H Donor LogD (pH = 5.5) 0.51782095 
LogD (pH = 7.4) 0.5178106 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
263 °C (dec.)(lit.) expand Show data source
Absorption Wavelength
λmax 410 nm expand Show data source
RTECS
DV3910000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Compostion
Dye content, 25% expand Show data source
Empirical Formula (Hill Notation)
C32H24N8Na2O8S2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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