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2650-17-1 molecular structure
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sodium 4-{[4-(ethylamino)-3-methylphenyl][(1Z,4Z)-4-(ethylimino)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl}-3-sulfobenzene-1-sulfonate

ChemBase ID: 133327
Molecular Formular: C25H27N2NaO6S2
Molecular Mass: 538.61145
Monoisotopic Mass: 538.12082288
SMILES and InChIs

SMILES:
CCNc1ccc(cc1C)/C(=C/1\C=C/C(=N/CC)/C(=C1)C)/c1ccc(cc1S(=O)(=O)O)S(=O)(=O)[O-].[Na+]
Canonical SMILES:
CC/N=C\1/C=C/C(=C(/c2ccc(cc2S(=O)(=O)O)S(=O)(=O)[O-])\c2ccc(c(c2)C)NCC)/C=C1C.[Na+]
InChI:
InChI=1S/C25H28N2O6S2.Na/c1-5-26-22-11-7-18(13-16(22)3)25(19-8-12-23(27-6-2)17(4)14-19)21-10-9-20(34(28,29)30)15-24(21)35(31,32)33;/h7-15,26H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33);/q;+1/p-1/b25-19-,27-23-;
InChIKey:
VVLFAAMTGMGYBS-KRQUPCAFSA-M

Cite this record

CBID:133327 http://www.chembase.cn/molecule-133327.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 4-{[4-(ethylamino)-3-methylphenyl][(1Z,4Z)-4-(ethylimino)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl}-3-sulfobenzene-1-sulfonate
IUPAC Traditional name
sodium 4-{[4-(ethylamino)-3-methylphenyl][(1Z,4Z)-4-(ethylimino)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl}-3-sulfobenzenesulfonate
Synonyms
Acid blue 147
Cyanol FF
XC
Xylene Cyanol FF
CAS Number
2650-17-1
EC Number
220-167-5
MDL Number
MFCD00019481
PubChem SID
24902146
162227604
PubChem CID
43833365
Color Index Number
42135

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
X4126 external link Add to cart Please log in.
Data Source Data ID
PubChem 43833365 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.6180563  H Acceptors
H Donor LogD (pH = 5.5) 0.94817394 
LogD (pH = 7.4) -0.30510527  Log P 2.227646 
Molar Refractivity 150.2477 cm3 Polarizability 53.342365 Å3
Polar Surface Area 135.96 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Grade
for molecular biology expand Show data source
Compostion
Dye content, ~75% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - X4126 external link
Application
A tracking dye for nucleic acid electrophoresis in agarose or polyacrylamide gels including DNA sequencing.
包装
10 g in glass bottle
Quantity
A final concentration of 0.05% is recommended. A 2% stock solution can be made in a 5-10× buffer.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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