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12226-38-9 molecular structure
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trisodium 5-acetamido-4-hydroxy-3-(2-{2-hydroxy-5-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl)naphthalene-2,7-disulfonate

ChemBase ID: 158605
Molecular Formular: C20H16N3Na3O15S4
Molecular Mass: 735.58145
Monoisotopic Mass: 734.91573367
SMILES and InChIs

SMILES:
CC(=O)Nc1cc(cc2c1c(c(c(c2)S(=O)(=O)[O-])/N=N/c1cc(ccc1O)S(=O)(=O)CCOS(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
Canonical SMILES:
CC(=O)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])/N=N/c1cc(ccc1O)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChI:
InChI=1S/C20H19N3O15S4.3Na/c1-10(24)21-15-9-13(40(29,30)31)6-11-7-17(41(32,33)34)19(20(26)18(11)15)23-22-14-8-12(2-3-16(14)25)39(27,28)5-4-38-42(35,36)37;;;/h2-3,6-9,25-26H,4-5H2,1H3,(H,21,24)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/q;3*+1/p-3
InChIKey:
UBTDYBUJBRAYEZ-UHFFFAOYSA-K

Cite this record

CBID:158605 http://www.chembase.cn/molecule-158605.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trisodium 5-acetamido-4-hydroxy-3-(2-{2-hydroxy-5-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl)naphthalene-2,7-disulfonate
IUPAC Traditional name
trisodium 5-acetamido-4-hydroxy-3-(2-{2-hydroxy-5-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl)naphthalene-2,7-disulfonate
Synonyms
Reactive Violet 5
Remazol Brilliant Violet 5R
CAS Number
12226-38-9
EC Number
235-434-1
MDL Number
MFCD00070327
PubChem SID
24899384
162252741
PubChem CID
71312662
Color Index Number
18097

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 71312662 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.314999  H Acceptors 16 
H Donor LogD (pH = 5.5) -6.4403954 
LogD (pH = 7.4) -7.2100787  Log P -5.8189626 
Molar Refractivity 143.323 cm3 Polarizability 57.770546 Å3
Polar Surface Area 309.25 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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