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Reference substances

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General information

Inventory

EC number:
405-900-0
EC name:
-
CAS number:
-
Description:
BRF 112-1; REAKTIV-ROT F-66813

No inventory information available

Reference substance information

IUPAC name:
tetrasodium 5-{[4-chloro-6-({4-[2-(sulfooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}-4-hydroxy-3-(2-{4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl)naphthalene-2,7-disulfonate
Synonyms
Names:
Identifier:
CAS number
111211-40-6
Identifier:
IUPAC name
Tetrasodium 5-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino ]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-[[2-(sulfooxy)et hyl]sulfonyl]phenyl]azo]-2,7-naphthalenedisulfonate
Identifier:
other: SMILES notation
[Na+].[Na+].[Na+].[Na+].OC1=C2C(NC3=NC(Cl)=NC(NC4=CC=C(C=C4)S(=O)(=O)CCOS([O-])(=O)=O)=N3)=CC(=CC2=CC(=C1\N=N/C1=CC=C(C=C1)S(=O)(=O)CCOS([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O
Tetrasodium 5-({4-chloro-6-[(4-{[2-(sulfato)ethyl]sulfonyl}phenyl)diazo]-1,3,5-triazin-2-yl}amino)-4-hydroxy-3-[(4-{[2-(sulfato)ethyl]sulfonyl}phenyl)diazo]naphthalene-2,7-disulfonate

Molecular and structural information

Molecular formula:
Hill formula: C29H22ClN7Na4O19S6
CAS formula: C29H26ClN7O19S6.4Na
Molecular weight:
1 092
SMILES notation:
c1(S(=O)(=O)[O-])c(c(c2c(Nc3nc(nc(n3)Cl)Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)cc(S(=O)(=O)[O-])cc2c1)O)/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+].[Na+]
InChl:
1S/C29H26ClN7O19S6.4Na/c30-27-33-28(31-17-1-5-19(6-2-17)57(39,40)11-9-55-61(49,50)51)35-29(34-27)32-22-15-21(59(43,44)45)13-16-14-23(60(46,47)48)25(26(38)24(16)22)37-36-18-3-7-20(8-4-18)58(41,42)12-10-56-62(52,53)54;;;;/h1-8,13-15,38H,9-12H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H2,31,32,33,34,35);;;;/q;4*+1/p-4/b37-36+;;;;
Structural formula:
Chemical structure