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4321-69-1 molecular structure
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disodium 5-acetamido-3-[2-(4-acetamidophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate

ChemBase ID: 103696
Molecular Formular: C20H16N4Na2O9S2
Molecular Mass: 566.47198
Monoisotopic Mass: 566.01540867
SMILES and InChIs

SMILES:
[Na+].[Na+].CC(=O)Nc1ccc(cc1)/N=N/c1c(cc2cc(cc(NC(=O)C)c2c1O)S(=O)(=O)[O-])S(=O)(=O)[O-]
Canonical SMILES:
CC(=O)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])/N=N/c1ccc(cc1)NC(=O)C)S(=O)(=O)[O-].[Na+].[Na+]
InChI:
InChI=1S/C20H18N4O9S2.2Na/c1-10(25)21-13-3-5-14(6-4-13)23-24-19-17(35(31,32)33)8-12-7-15(34(28,29)30)9-16(22-11(2)26)18(12)20(19)27;;/h3-9,27H,1-2H3,(H,21,25)(H,22,26)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2
InChIKey:
HRMOLDWRTCFZRP-UHFFFAOYSA-L

Cite this record

CBID:103696 http://www.chembase.cn/molecule-103696.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 5-acetamido-3-[2-(4-acetamidophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate
disodium 5-acetamido-3-[(E)-2-(4-acetamidophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate
IUPAC Traditional name
disodium 5-acetamido-3-[2-(4-acetamidophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate
dipotassium 5-acetamido-3-[2-(4-acetamidophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate
disodium 5-acetamido-3-[(E)-2-(4-acetamidophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate
Synonyms
Acid Violet 7
C.I 18055
5-(Acetylamino)-3-[[4-(acetylamino) phenyl] azo]-4-hydroxy-2,7-naphthalenedisulfonic acid disodium salt
ACID VIOLET 7
disodium 5-acetamido-3-(4-acetamidophenyl)azo-4-hydroxyNaphthalene-2,7-disulphonate
CAS Number
4321-69-1
EC Number
224-352-1
MDL Number
MFCD00003948
PubChem SID
24852548
162103097
PubChem CID
5362467
Color Index Number
18055

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5362467 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.9165301  H Acceptors 11 
H Donor LogD (pH = 5.5) -2.8505104 
LogD (pH = 7.4) -2.850634  Log P -2.1685963 
Molar Refractivity 127.5357 cm3 Polarizability 48.620598 Å3
Polar Surface Area 217.55 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 520 nm expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
QJ6000000 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Dye Content ~55% expand Show data source
Compostion
Dye content, 40% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C20H16N4Na2O9S2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02152614 external link
C.I. 18055
Dye content: ~ 55%
Sigma Aldrich - 210668 external link
Packaging
50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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