Home > Compound List > Compound details
5442-09-1 molecular structure
click picture or here to close

trisodium 5-hydroxy-3-[2-(2-methyl-4-{3-methyl-4-[2-(1-oxo-4-sulfonato-1,2-dihydronaphthalen-2-ylidene)hydrazin-1-yl]phenyl}phenyl)hydrazin-1-ylidene]-4-oxo-3,4-dihydronaphthalene-2,7-disulfonate

ChemBase ID: 107215
Molecular Formular: C34H23N4Na3O12S3
Molecular Mass: 844.73033
Monoisotopic Mass: 844.01676804
SMILES and InChIs

SMILES:
[Na+].[Na+].[Na+].Cc1c(N/N=C\2/C=C(c3ccccc3C2=O)S(=O)(=O)[O-])ccc(c1)c1cc(C)c(N/N=C\2/C(=O)c3c(O)cc(cc3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])cc1
Canonical SMILES:
Cc1cc(ccc1N/N=C\1/C(=O)c2c(O)cc(cc2C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)C)N/N=C\1/C=C(c2c(C1=O)cccc2)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChI:
InChI=1S/C34H26N4O12S3.3Na/c1-17-11-19(7-9-25(17)35-37-27-16-29(52(45,46)47)23-5-3-4-6-24(23)33(27)40)20-8-10-26(18(2)12-20)36-38-32-30(53(48,49)50)14-21-13-22(51(42,43)44)15-28(39)31(21)34(32)41;;;/h3-16,35-36,39H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50);;;/q;3*+1/p-3
InChIKey:
ZNNBEUXBFXTDNG-UHFFFAOYSA-K

Cite this record

CBID:107215 http://www.chembase.cn/molecule-107215.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trisodium 5-hydroxy-3-[2-(2-methyl-4-{3-methyl-4-[2-(1-oxo-4-sulfonato-1,2-dihydronaphthalen-2-ylidene)hydrazin-1-yl]phenyl}phenyl)hydrazin-1-ylidene]-4-oxo-3,4-dihydronaphthalene-2,7-disulfonate
IUPAC Traditional name
tripotassium 5-hydroxy-3-[2-(2-methyl-4-{3-methyl-4-[2-(1-oxo-4-sulfonatonaphthalen-2-ylidene)hydrazin-1-yl]phenyl}phenyl)hydrazin-1-ylidene]-4-oxonaphthalene-2,7-disulfonate
Synonyms
DIANIL BLUE 2R
CAS Number
5442-09-1
PubChem SID
162093231
PubChem CID
6506380

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05202948 external link Add to cart Please log in.
Data Source Data ID
PubChem 6506380 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.066126  H Acceptors 16 
H Donor LogD (pH = 5.5) -0.5607555 
LogD (pH = 7.4) -0.56915754  Log P 2.488468 
Molar Refractivity 195.3472 cm3 Polarizability 74.99415 Å3
Polar Surface Area 274.75 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05202948 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