Home > Compound List > Compound details
314-13-6 molecular structure
click picture or here to close

tetrasodium 4-amino-6-[2-(4-{4-[2-(8-amino-1-oxo-5,7-disulfonato-1,2-dihydronaphthalen-2-ylidene)hydrazin-1-yl]-3-methylphenyl}-2-methylphenyl)hydrazin-1-ylidene]-5-oxo-5,6-dihydronaphthalene-1,3-disulfonate

ChemBase ID: 107273
Molecular Formular: C34H24N6Na4O14S4
Molecular Mass: 960.80524
Monoisotopic Mass: 959.9824106
SMILES and InChIs

SMILES:
[Na+].[Na+].[Na+].[Na+].Cc1c(N/N=C/2\C=Cc3c(C2=O)c(N)c(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])ccc(c1)c1cc(C)c(N/N=C/2\C=Cc3c(C2=O)c(N)c(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])cc1
Canonical SMILES:
Cc1cc(ccc1N/N=C/1\C=Cc2c(C1=O)c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)C)N/N=C/1\C=Cc2c(C1=O)c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChI:
InChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42;;;;/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4
InChIKey:
KBNIFDASRCWYGC-UHFFFAOYSA-J

Cite this record

CBID:107273 http://www.chembase.cn/molecule-107273.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetrasodium 4-amino-6-[2-(4-{4-[2-(8-amino-1-oxo-5,7-disulfonato-1,2-dihydronaphthalen-2-ylidene)hydrazin-1-yl]-3-methylphenyl}-2-methylphenyl)hydrazin-1-ylidene]-5-oxo-5,6-dihydronaphthalene-1,3-disulfonate
IUPAC Traditional name
tetrapotassium 4-amino-6-[2-(4-{4-[2-(8-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazin-1-yl]-3-methylphenyl}-2-methylphenyl)hydrazin-1-ylidene]-5-oxonaphthalene-1,3-disulfonate
Synonyms
EVANS BLUE
CAS Number
314-13-6
EC Number
206-242-5
PubChem SID
162094853
PubChem CID
9566057

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05203163 external link Add to cart Please log in.
Data Source Data ID
PubChem 9566057 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.3594973  H Acceptors 20 
H Donor LogD (pH = 5.5) -3.7948196 
LogD (pH = 7.4) -3.796647  Log P -1.1294347 
Molar Refractivity 212.37 cm3 Polarizability 81.2866 Å3
Polar Surface Area 363.76 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
QJ6440000 expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05203163 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle