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Reference substances

Reference substances

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General information

Inventory

EC number:
474-870-9
EC name:
-
CAS number:
-

No inventory information available

Reference substance information

IUPAC name:
tetrasodium 7-[(E)-2-[2-(carbamoylamino)-4-{[4-chloro-6-({4-[2-(sulfooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}phenyl]diazen-1-yl]naphthalene-1,3,6-trisulfonate
Synonyms
Names:
Identifier:
CAS number
80156-97-4
Identifier:
EC number
474-870-9
Identifier:
IUPAC name
1,3,6-Naphthalenetrisulfonic acid, 7-[2-[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-, sodium salt
Identifier:
IUPAC name
Tetrasodium 7-[2-[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-1,3,6-naphthalenetrisulfonate
Identifier:
IUPAC name
tetrasodium;7-[(E)-[4-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-ureido-phenyl]azo]naphthalene-1,3,6-trisulfonate
Identifier:
other: Molecular formula
C28H20ClN9Na4O16S5
Identifier:
other: Molecular formula
C28H20ClN9Na4O16S5
Identifier:
other: Molecular formula
C28H20N9O16ClS5Na4
Identifier:
other: Molecular formula
C28H24ClN9O16S5.4Na
Identifier:
other: SMILES notation
O=C(N)NC1=CC(NC2=NC(NC3=CC=C(C=C3)S(CCOS(=O)(O[Na])=O)(=O)=O)=NC(Cl)=N2)=CC=C1/N=N/C4=CC(C(S(=O)(O[Na])=O)=CC(S(=O)(O[Na])=O)=C5)=C5C=C4S(=O)(O[Na])=O
Identifier:
other: SMILES notation
[Na+].[Na+].[Na+].[Na+].NC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3ccc(cc3)S(=O)(=O)CCOS(=O)(=O)[O-])n2)ccc1N=Nc4cc5c(cc(cc5cc4S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
Tetrasodium 7-(4-(4-chloro-6-(4-(2-sulfooxyethanesulfonyl)ph enylamino)-1,3,5-triazin-2-ylamino)-2-ureido-phenylazo)napht halene-1,3,6-trisulfonate

CAS information

CAS number:
80156-97-4

Related substances

Identifiers of related substances
Identifier:
CAS number
Identity:
94158-80-2

Molecular and structural information

Molecular formula:
Hill formula: C28H20ClN9Na4O16S5
CAS formula: C28H24ClN9O16S5.4Na
Molecular weight:
ca. 1 026.3
SMILES notation:
C1(=CC=C(C=C1)[S](CCO[S]([O-])(=O)=O)(=O)=O)NC2=NC(=NC(=N2)Cl)NC5=CC=C(N=NC4=CC3=C(C=C(C=C3C=C4[S]([O-])(=O)=O)[S](=O)([O-])=O)[S]([O-])(=O)=O)C(=C5)NC(N)=O.[Na+].[Na+].[Na+].[Na+]
InChl:
InChI=1S/C28H24ClN9O16S5/c29-25-34-27(31-15-1-4-17(5-2-15)55(40,41)8-7-54-59(51,52)53)36-28(35-25)32-16-3-6-20(21(11-16)33-26(30)39)37-38-22-13-19-14(10-24(22)58(48,49)50)9-18(56(42,43)44)12-23(19)57(45,46)47/h1-6,9-13H,7-8H2,(H3,30,33,39)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,31,32,34,35,36)/p-4/b38-37+
Structural formula:
Chemical structure