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Reference substances

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IUPAC name:
tetrasodium 2-{[4-({4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-sulfonato-1-naphthyl}diazenyl)-6-sulfonato-1-naphthyl]diazenyl}benzene-1,4-disulfonate

Inventory

EC number:
274-353-6
EC name:
Tetrasodium 2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-sulphonato-1-naphthyl]azo]-6-sulphonato-1-naphthyl]azo]benzene-1,4-disulphonate
CAS number:
70161-17-0
CAS number:
70161-17-0
Synonyms
Names:
1,4-Benzenedisulfonic acid, 2-[[4-[[4-[(4-amino-6-chloro- 1,3,5-triazin-2-yl)amino]-5-sulfo-1-naphthalenyl ]azo]-6-sulfo-1-naphthalenyl]azo]-, tetrasodium salt
1,4-Benzenedisulfonic acid, 2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-sulfo-1-naphthalenyl]azo]-6-sulfo-1-naphthalenyl]azo]-, tetrasodium salt
Identifier:
IUPAC name
Tetrasodium 2-[{4-[{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-sulfonatonaphthalen-1-yl}diazenyl]-6-sulfonatonaphthalen-1-yl}diazenyl]benzene-1,4-disulfonate
Identifier:
other: Molecular formula
C29H16ClN9Na4O12S4
Identifier:
other: SMILES notation
[Na+].[Na+].[Na+].[Na+].NC1=NC(NC2=C3C(C=CC=C3S([O-])(=O)=O)=C(C=C2)\N=N\C2=CC=C(\N=N\C3=CC(=CC=C3S([O-])(=O)=O)S([O-])(=O)=O)C3=CC=C(C=C23)S([O-])(=O)=O)=NC(Cl)=N1

Molecular and structural information

Molecular formula:
C29H20ClN9O12S4.4Na
Molecular weight:
938.163
SMILES notation:
[Na+].[Na+].[Na+].[Na+].Nc6nc(Nc5ccc(N=Nc3ccc(N=Nc1cc(ccc1S([O-])(=O)=O)S([O-])(=O)=O)c2ccc(cc23)S([O-])(=O)=O)c4cccc(c45)S([O-])(=O)=O)nc(Cl)n6
InChl:
InChI=1/C29H20ClN9O12S4.4Na/c30-27-33-28(31)35-29(34-27)32-22-10-9-20(17-2-1-3-25(26(17)22)55(49,50)51)37-38-21-8-7-19(16-6-4-14(12-18(16)21)52(40,41)42)36-39-23-13-15(53(43,44)45)5-11-24(23)54(46,47)48;;;;/h1-13H,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H3,31,32,33,34,35);;;;/q;4*+1/p-4
Structural formula:
Chemical structure

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