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28706-33-4 | 2-Naphthalenesulfonic acid, 7,7'-(carbonyldiimino)bis[4-hydroxy-3-[2-(2-methyl-4-sulfophenyl)diazenyl]-, sodium salt (1:4)
CAS No: 28706-33-4 Catalog No: AG002W68 MDL No:
Product Description
Catalog Number:
AG002W68
Chemical Name:
2-Naphthalenesulfonic acid, 7,7'-(carbonyldiimino)bis[4-hydroxy-3-[2-(2-methyl-4-sulfophenyl)diazenyl]-, sodium salt (1:4)
CAS Number:
28706-33-4
Molecular Formula:
C35H26N6Na4O15S4++
Molecular Weight:
990.8312
IUPAC Name:
tetrasodium;4-hydroxy-7-[[5-hydroxy-6-[(2-methyl-4-sulfonatophenyl)diazenyl]-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-[(2-methyl-4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
InChI:
InChI=1S/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
InChI Key:
RLFHKVCTLYWSBM-UHFFFAOYSA-J
SMILES:
O=C(Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1C)S(=O)(=O)O)S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1C)S(=O)(=O)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
EC Number:
249-172-0
Properties
Complexity:
1860
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
987.977g/mol
Formal Charge:
0
Heavy Atom Count:
64
Hydrogen Bond Acceptor Count:
19
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
988.803g/mol
Monoisotopic Mass:
987.977g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
393A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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