Registration Dossier

General information

Inventory

EC number:
280-489-7
EC name:
Trisodium 7-[[4-chloro-6-[ethyl[3-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulphonatophenyl)azo]naphthalene-2-sulphonate
CAS number:
83567-04-8

No inventory information available

Reference substance information

IUPAC name:
trisodium 7-({4-chloro-6-[ethyl({3-[2-(sulfooxy)ethanesulfonyl]phenyl})amino]-1,3,5-triazin-2-yl}amino)-4-hydroxy-3-[(E)-2-(4-methoxy-2-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonate
Synonyms
Names:
2-Naphthalenesulfonic acid, 7-[[4-chloro-6-[ethyl[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)azo]-, trisodium salt
Identifier:
CAS number
83567-04-8
Identifier:
IUPAC name
Trisodium (3Z)-7-({4-chloro-6-[ethyl({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl})amino]-1,3,5-triazin-2-yl}amino)-3- [2-(4-methoxy-2-sulfonatophenyl)hydrazin-1-ylidene]-4-oxo-3,4-dihydronaphthalene-2-sulfonate
Identifier:
IUPAC name
trisodium (3Z)-7-({4-chloro-6-[ethyl({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl})amino]-1,3,5-triazin-2-yl}amino)-3-[2-(4-methoxy-2-sulfonatophenyl)hydrazin-1-ylidene]-4-oxo-3,4-dihydronaphthalene-2-sulfonate
Identifier:
other: Molecular formula
C30H28ClN7O14S4.3Na
Identifier:
other: SMILES notation
CCN(c1cccc(S(=O)(=O)CCOS(=O)(=O)[O-].[Na+])c1)c1nc(Nc2ccc3c(c2)cc(S(=O)(=O)[O-].[Na+])c(N=Nc2ccc(OC)cc2S(=O)(=O)[O-].[Na+])c3O)nc(Cl)n1
Identifier:
other: SMILES notation
O=S(C(C=C(OC)C=C1)=C1/N=N/C(C(S(=O)(O[Na])=O)=C2)=C(O)C3=C2C=C(NC4=NC(N(CC)C5=CC=CC(S(CCOS(=O)(O[Na])=O)(=O)=O)=C5)=NC(Cl)=N4)C=C3)(O[Na])=O
trisodium 7-({4-chloro-6-[ethyl(3-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)amino]-1,3,5-triazin-2-yl}amino)-4-hydroxy-3-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate

CAS information

CAS number:
83567-04-8

Molecular and structural information

Molecular formula:
C30H28ClN7O14S4.3Na
C30H25ClN7Na3O14S4
Molecular weight:
940.24
SMILES notation:
[Na+].[Na+].[Na+].Clc4nc(Nc2cc3cc(c(N=Nc1ccc(OC)cc1S([O-])(=O)=O)c(O)c3cc2)S([O-])(=O)=O)nc(n4)N(CC)c5cccc(c5)S(=O)(=O)CCOS([O-])(=O)=O
InChl:
InChI=1/C30H28ClN7O14S4.3Na/c1-3-38(19-5-4-6-21(15-19)53(40,41)12-11-52-56(48,49)50)30-34-28(31)33-29(35-30)32-18-7-9-22-17(13-18)14-25(55(45,46)47)26(27(22)39)37-36-23-10-8-20(51-2)16-24(23)54(42,43)44;;;/h4-10,13-16,39H,3,11-12H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,32,33,34,35);;;/q;3*+1/p-3
Structural formula:
Chemical structure