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6441-93-6 molecular structure
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disodium 5-acetamido-4-hydroxy-3-[(E)-2-(2-methylphenyl)diazen-1-yl]naphthalene-2,7-disulfonate

ChemBase ID: 798202
Molecular Formular: C19H15N3Na2O8S2
Molecular Mass: 523.44724
Monoisotopic Mass: 523.00959502
SMILES and InChIs

SMILES:
c1(cc2c(c(c1)NC(=O)C)c(c(c(c2)S(=O)(=O)[O-])/N=N/c1c(cccc1)C)O)S(=O)(=O)[O-].[Na+].[Na+]
Canonical SMILES:
CC(=O)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])/N=N/c1ccccc1C)S(=O)(=O)[O-].[Na+].[Na+]
InChI:
InChI=1S/C19H17N3O8S2.2Na/c1-10-5-3-4-6-14(10)21-22-18-16(32(28,29)30)8-12-7-13(31(25,26)27)9-15(20-11(2)23)17(12)19(18)24;;/h3-9,24H,1-2H3,(H,20,23)(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2/b22-21+;;
InChIKey:
LGWXIBBJZQOXSO-ZPZFBZIMSA-L

Cite this record

CBID:798202 http://www.chembase.cn/molecule-798202.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 5-acetamido-4-hydroxy-3-[(E)-2-(2-methylphenyl)diazen-1-yl]naphthalene-2,7-disulfonate
IUPAC Traditional name
disodium 5-acetamido-4-hydroxy-3-[(E)-2-(2-methylphenyl)diazen-1-yl]naphthalene-2,7-disulfonate
Synonyms
disodium 5-(acetylamino)-4-hydroxy-3-((o-tolyl)azo)Naphthalene-2,7-disulphonate
CAS Number
6441-93-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10600 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10600 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P -0.77187073  Molar Refractivity 117.7139 cm3
Polarizability 45.43885 Å3 Polar Surface Area 188.45 Å2
Rotatable Bonds Lipinski's Rule of Five false 
Acid pKa -2.8462806  H Acceptors 10 
H Donor LogD (pH = 5.5) -1.5747977 
LogD (pH = 7.4) -1.5749233 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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