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180898-37-7 | 1H-Benzimidazole-5,7-disulfonic acid, 2,2'-(1,4-phenylene)bis-, sodium salt (1:2)
CAS No: 180898-37-7 Catalog No: AG0022F4 MDL No:
Product Description
Catalog Number:
AG0022F4
Chemical Name:
1H-Benzimidazole-5,7-disulfonic acid, 2,2'-(1,4-phenylene)bis-, sodium salt (1:2)
CAS Number:
180898-37-7
Molecular Formula:
C20H12N4Na2O12S4
Molecular Weight:
674.5684
IUPAC Name:
disodium;6-sulfo-2-[4-(6-sulfo-4-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate
InChI:
InChI=1S/C20H14N4O12S4.2Na/c25-37(26,27)11-5-13-17(15(7-11)39(31,32)33)23-19(21-13)9-1-2-10(4-3-9)20-22-14-6-12(38(28,29)30)8-16(18(14)24-20)40(34,35)36;;/h1-8H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2
InChI Key:
GLCJMPWWQKKJQZ-UHFFFAOYSA-L
SMILES:
[O-]S(=O)(=O)c1cc(cc2c1[nH]c(n2)c1ccc(cc1)c1nc2c([nH]1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)[O-].[Na+].[Na+]
Properties
Complexity:
1260
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
673.913g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
674.552g/mol
Monoisotopic Mass:
673.913g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
314A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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