Registration Dossier

Reference substances

Reference substances

Currently viewing:

General information

Inventory

EC number:
300-644-5
EC name:
Tetrasodium 4-amino-5-hydroxy-6-[[2-methoxy-5-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]azo]-3-[[4-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2,7-disulphonate
CAS number:
93951-21-4

No inventory information available

Reference substance information

IUPAC name:
tetrasodium 4-amino-5-hydroxy-6-[(E)-2-{2-methoxy-5-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-[(E)-2-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl]naphthalene-2,7-disulfonate
Synonyms
Names:
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-6-[[2-methoxy-5-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-3-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt
Identifier:
CAS number
93951-21-4
Identifier:
IUPAC name
Tetrasodium 4-amino-5-hydroxy-6-[[2-methoxy-5-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]azo]-3-[[4-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2,7-disulphonate
Identifier:
IUPAC name
tetrasodium 4-amino-5-hydroxy-6-[(E)-2-{2-methoxy-5-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-[(E)-2-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl]naphthalene-2,7-disulfonate
Identifier:
IUPAC name
tetrasodium 4-amino-5-hydroxy-6-[[2-methoxy-5-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]azo]-3-[[4-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2,7-disulphonate
Identifier:
other: InChl
1S/C27H27N5O20S6.4Na/c1-50-20-7-6-18(54(36,37)11-9-52-58(47,48)49)14-19(20)30-32-26-22(56(41,42)43)13-15-12-21(55(38,39)40)25(24(28)23(15)27(26)33)31-29-16-2-4-17(5-3-16)53(34,35)10-8-51-57(44,45)46;;;;/h2-7,12-14,33H,8-11,28H2,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;;/q;4*+1/p-4/b31-29+,32-30+;;;;
Identifier:
other: Molecular formula
C27H23N5O20S6.4Na
Identifier:
other: Molecular formula
C27H27N5O20S6.4Na
Identifier:
other: SMILES notation
COC1=C(C=C(C=C1)S(=O)(=O)CCOS(=O)(=O)[O-])NN=C2C(=CC3=CC(=C(C(=C3C2=O)N)N=NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
Identifier:
other: SMILES notation
[Na+].[Na+].[Na+].[Na+].COC1=CC=C(C=C1\N=N\C1=C(O)C2=C(C=C(C(\N=N\C3=CC=C(C=C3)S(=O)(=O)CCOS([O-])(=O)=O)=C2N)S([O-])(=O)=O)C=C1S([O-])(=O)=O)S(=O)(=O)CCOS([O-])(=O)=O
Identifier:
other: SMILES notation
[Na+].[Na+].[Na+].[Na+].c1c(c(c(c2c(c(c(cc12)S(=O)(=O)[O-])\N=N\c1c(ccc(c1)S(=O)(=O)CCOS(=O)(=O)[O-])OC)O)N)\N=N\c1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-]
tetrasodium 4-amino-5-hydroxy-6-[(2-methoxy-5-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]-3-[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2,7-disulfonate

CAS information

CAS number:
93951-21-4

Molecular and structural information

Molecular formula:
C27H27N5O20S6.4Na
C27H27N5Na4O20S6
Molecular weight:
1 021.842
SMILES notation:
[Na+].[Na+].[Na+].[Na+].COc4ccc(cc4N=Nc3c(cc2cc(c(N=Nc1ccc(cc1)S(=O)(=O)CCOS([O-])(=O)=O)c(N)c2c3O)S([O-])(=O)=O)S([O-])(=O)=O)S(=O)(=O)CCOS([O-])(=O)=O
InChl:
InChI=1/C27H27N5O20S6.4Na/c1-50-20-7-6-18(54(36,37)11-9-52-58(47,48)49)14-19(20)30-32-26-22(56(41,42)43)13-15-12-21(55(38,39)40)25(24(28)23(15)27(26)33)31-29-16-2-4-17(5-3-16)53(34,35)10-8-51-57(44,45)46;;;;/h2-7,12-14,33H,8-11,28H2,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;;/q;4*+1/p-4
Structural formula:
Chemical structure