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4404-43-7 molecular structure
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disodium 5-({4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl}amino)-2-{2-[4-({4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]ethenyl}benzene-1-sulfonate

ChemBase ID: 105018
Molecular Formular: C40H42N12Na2O10S2
Molecular Mass: 960.94542
Monoisotopic Mass: 960.23836617
SMILES and InChIs

SMILES:
[Na+].[Na+].OCCN(CCO)c1nc(Nc2cc(c(cc2)/C=C\c2c(cc(Nc3nc(Nc4ccccc4)nc(n3)N(CCO)CCO)cc2)S(=O)(=O)[O-])S(=O)(=O)[O-])nc(Nc2ccccc2)n1
Canonical SMILES:
OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])/C=C\c2ccc(cc2S(=O)(=O)[O-])Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)nc(n1)Nc1ccccc1)CCO.[Na+].[Na+]
InChI:
InChI=1S/C40H44N12O10S2.2Na/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2
InChIKey:
YJHDFAAFYNRKQE-UHFFFAOYSA-L

Cite this record

CBID:105018 http://www.chembase.cn/molecule-105018.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 5-({4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl}amino)-2-{2-[4-({4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]ethenyl}benzene-1-sulfonate
IUPAC Traditional name
dipotassium 5-({4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl}amino)-2-{2-[4-({4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]ethenyl}benzenesulfonate
Synonyms
Calcofluor white M2R
C.I. 40622
FLUORESCENT BRIGHTENER 28
CAS Number
4404-43-7
EC Number
224-548-7
PubChem SID
162092083
PubChem CID
71299713

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02158067 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299713 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.8186047  H Acceptors 22 
H Donor LogD (pH = 5.5) 0.3709122 
LogD (pH = 7.4) 0.9613882  Log P -0.5434454 
Molar Refractivity 241.0888 cm3 Polarizability 89.732445 Å3
Polar Surface Area 327.26 Å2 Rotatable Bonds 22 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
290°C expand Show data source
Flash Point
> 93.3°C expand Show data source
Storage Condition
Room Temperature (15-30°C) 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 - 02158067 external link
(Calcofluor white M2R) C.I. 40622 C40H42N12O10S2Na2 MW 960.9

REFERENCES

REFERENCES

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PATENTS

PATENTS

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