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Diss Factsheets

Reference substances

Reference substances

Currently viewing:
IUPAC name:
sodium 7,7'-(1E,1'E)-(4,4'-(6,6'-(2,2'-disulfonatobiphenyl-4,4'-diyl)bis(azanediyl)bis(4-chloro-1,3,5-triazine-6,2-diyl))bis(azanediyl)bis(2-ureido-4,1-phenylene))bis(diazene-2,1-diyl)dinaphthalene-1,3,6-trisulfonate

Inventory

EC number:
268-684-5
EC name:
Octasodium 7,7'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino[2-(carbamoylamino)]-4,1-phenylene]azo]]bis(naphthalene-1,3,6-trisulphonate)
CAS number:
68133-40-4
CAS number:
68133-40-4
Synonyms
Names:
Identifier:
IUPAC name
Octasodium 7,7'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino[2-(carbamoylamino)]-4,1-phenylene]azo]]bis(naphthalene-1,3,6-trisulphonate)
Identifier:
IUPAC name
octasodium 7,7'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino[2-(carbamoylamino)]-4,1-phenylene]azo]]bis(naphthalene-1,3,6-trisulphonate)
Identifier:
IUPAC name
octasodium 7,7'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino[2-(carbamoylamino)]-4,1-phenylene]azo]]bis(naphthalene-1,3,6-trisulphonate)
Identifier:
common name
1,3,6-Naphthalenetrisulfonic acid, 7,7'-[(2,2'-disulfo­[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino[2-[(aminocarbonyl)amino]-4,1-phenylene]azo]]bis-, sodium salt (1:8)
Identifier:
other: Molecular formula
C52H38Cl2N18O26S8.8Na
Identifier:
other: SMILES notation
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].NC(=O)NC1=CC(NC2=NC(Cl)=NC(NC3=CC(=C(C=C3)C3=CC=C(NC4=NC(NC5=CC(NC(N)=O)=C(C=C5)\N=N\C5=CC6=C(C=C(C=C6C=C5S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)=NC(Cl)=N4)C=C3S([O-])(=O)=O)S([O-])(=O)=O)=N2)=CC=C1\N=N\C1=C(C=C2C=C(C=C(C2=C1)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O

Molecular and structural information

Molecular formula:
C52H30Cl2N18O26S8Na8
Molecular weight:
ca. 1 834.24
SMILES notation:
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O=S([O-])(=O)c9cc(c%10cc(/N=N/c1ccc(cc1NC(N)=O)Nc2nc(nc(Cl)n2)Nc3ccc(c(c3)S([O-])(=O)=O)c4ccc(cc4S([O-])(=O)=O)Nc8nc(Nc7ccc(/N=N/c5cc6c(cc(cc6cc5S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c(NC(N)=O)c7)nc(Cl)n8)c(cc%10c9)S(=O)([O-])=O)S([O-])(=O)=O
InChl:
InChI=1S/C52H38Cl2N18O26S8.8Na/c53-45-63-49(57-23-3-7-33(35(13-23)61-47(55)73)69-71-37-19-31-21(11-43(37)105(93,94)95)9-27(99(75,76)77)17-41(31)103(87,88)89)67-51(65-45)59-25-1-5-29(39(15-25)101(81,82)83)30-6-2-26(16-40(30)102(84,85)86)60-52-66-46(54)64-50(68-52)58-24-4-8-34(36(14-24)62-48(56)74)70-72-38-20-32-22(12-44(38)106(96,97)98)10-28(100(78,79)80)18-42(32)104(90,91)92;;;;;;;;/h1-20H,(H3,55,61,73)(H3,56,62,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H2,57,59,63,65,67)(H2,58,60,64,66,68);;;;;;;;/q;8*+1/p-8/b71-69+,72-70+;;;;;;;;
Structural formula:
Chemical structure

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