Home > Compound List > Compound details
4403-90-1 molecular structure
click picture or here to close

disodium 5-methyl-2-({4-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)benzene-1-sulfonate

ChemBase ID: 109750
Molecular Formular: C28H20N2Na2O8S2
Molecular Mass: 622.57654
Monoisotopic Mass: 622.04564617
SMILES and InChIs

SMILES:
[Na+].[Na+].Cc1cc(c(Nc2c3C(=O)c4ccccc4C(=O)c3c(Nc3c(cc(C)cc3)S(=O)(=O)[O-])cc2)cc1)S(=O)(=O)[O-]
Canonical SMILES:
Cc1ccc(c(c1)S(=O)(=O)[O-])Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(cc1S(=O)(=O)[O-])C.[Na+].[Na+]
InChI:
InChI=1S/C28H22N2O8S2.2Na/c1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32;;/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2
InChIKey:
FPAYXBWMYIMERV-UHFFFAOYSA-L

Cite this record

CBID:109750 http://www.chembase.cn/molecule-109750.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 5-methyl-2-({4-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)benzene-1-sulfonate
IUPAC Traditional name
dipotassium 5-methyl-2-({4-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxoanthracen-1-yl}amino)benzenesulfonate
disodium 5-methyl-2-({4-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxoanthracen-1-yl}amino)benzenesulfonate
Synonyms
ACID GREEN
Acid Green 25
CAS Number
4403-90-1
EC Number
224-546-6
MDL Number
MFCD00001193
PubChem SID
162089321
24852842
PubChem CID
20431
Color Index Number
61570

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20431 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.560869  H Acceptors 10 
H Donor LogD (pH = 5.5) 3.03442 
LogD (pH = 7.4) 3.0344162  Log P 3.7758904 
Molar Refractivity 147.2074 cm3 Polarizability 57.33167 Å3
Polar Surface Area 172.6 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
235-238 °C(lit.) expand Show data source
Absorption Wavelength
λmax 608 nm expand Show data source
λmax 642 nm (2nd) expand Show data source
RTECS
DB5044000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Compostion
Dye content, 75% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C28H20N2Na2O8S2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05212433 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 214566 external link
Packaging
50 g in glass bottle

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