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Reference substances

Reference substances

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General information

Inventory

EC number:
249-172-0
EC name:
Tetrasodium 7,7'-(carbonyldiimino)bis[4-hydroxy-3-[(2-methyl-4-sulphonatophenyl)azo]naphthalene-2-sulphonate]
CAS number:
28706-33-4

No inventory information available

Reference substance information

IUPAC name:
tetrasodium 4-hydroxy-7-[({5-hydroxy-6-[(E)-2-(2-methyl-4-sulfophenyl)diazen-1-yl]-7-sulfonaphthalen-2-yl}carbamoyl)amino]-3-[(E)-2-(2-methyl-4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonate
Synonyms
Names:
2-Naphthalenesulfonic acid, 7,7'-(carbonyldiimino)bis[ 4-hydroxy-3-[(2-methyl-4-sulfophenyl)azo]-, tetrasodium salt
2-Naphthalenesulfonic acid, 7,7'-(carbonyldiimino)bis[4-hydroxy-3-[(2-methyl-4-sulfophenyl)azo]-, tetrasodium salt
Identifier:
CAS number
28706-33-4
Identifier:
IUPAC name
sodium 4,4'-((1E,1'E)-((carbonylbis(azanediyl))bis(1-hydroxy-3-sulfonatonaphthalene-6,2-diyl))bis(diazene-2,1-diyl))bis(3-methylbenzenesulfonate)
Identifier:
IUPAC name
tetrasodium 4-hydroxy-7-[({5-hydroxy-6-[(E)-2-(2-methyl-4-sulfonatophenyl)diazen-1-yl]-7-sulfonatonaphthalen-2-yl}carbamoyl)amino]-3-[(E)-2-(2-methyl-4-sulfonatophenyl)diazen-1-yl]naphthalene-2-sulfonate
Identifier:
other: Molecular formula
C35H24N6O15S4.4Na
Identifier:
other: Molecular formula
C35H28N6O15S4.4Na
Identifier:
other: SMILES notation
CC1=C(C=CC(=C1)S(=O)(=O)O)NN=C2C(=CC3=C(C2=O)C=CC(=C3)NC(=O)NC4=CC5=C(C=C4)C(=O)C(=NNC6=C(C=C(C=C6)S(=O)(=O)O)C)C(=C5)S(=O)(=O)O)S(=O)(=O)O.[Na].[Na].[Na].[Na]
Identifier:
other: InChl
InChI=1/C35H28N6O15S4.4Na/c1-17-3-8-27(30(11-17)58(48,49)50)39-41-32-31(59(51,52)53)13-19-12-20(4-6-24(19)33(32)43)36-35(44)37-21-5-7-25-26(15-21)29(42)16-28(34(25)60(54,55)56)40-38-22-9-18(2)10-23(14-22)57(45,46)47;;;;/h3-16,38-40H,1-2H3,(H,36,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4/b37-21+,41-32+;;;;
Identifier:
other: SMILES notation
[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1cc(cc(c1)NNC=6\C(=C/5\C=C/C(=N\C(=O)Nc4ccc3c(\C=C(/C(=N\Nc2ccc(cc2S([O-])(=O)=O)C)C3=O)S([O-])(=O)=O)c4)\C=C\5C(=O)C=6)S([O-])(=O)=O)C
Identifier:
other: SMILES notation
[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c6ccc(N=Nc2c(cc1cc(ccc1c2O)NC(=O)Nc3ccc5c(c3)cc(c(N=Nc4ccc(cc4C)S([O-])(=O)=O)c5O)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c6
tetrasodium 4-hydroxy-7-[({5-hydroxy-6-[(2-methyl-4-sulfonatophenyl)diazenyl]-7-sulfonato-2-naphthyl}carbamoyl)amino]-3-[(2-methyl-4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate

CAS information

CAS number:
28706-33-4

Molecular and structural information

Molecular formula:
C35H24N6Na4O15S4
Molecular weight:
988.83
SMILES notation:
CC1=CC(=C(C=C1)NN=C2C(=CC3=C(C2=O)C=CC(=C3)NC(=O)N=C4C=CC5=C(C(=CC(=O)C5=C4)NNC6=CC(=CC(=C6)C)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChl:
InChI=1/C35H28N6O15S4.4Na/c1-17-11-23(57(45,46)47)5-9-27(17)38-40-31-29(59(51,52)53)15-19-13-21(3-7-25(19)33(31)42)36-35(44)37-22-4-8-26-20(14-22)16-30(60(54,55)56)32(34(26)43)41-39-28-10-6-24(12-18(28)2)58(48,49)50;;;;/h3-16,42-43H,1-2H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4
Structural formula:
Chemical structure