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83721-50-0 | [2,6'-Bibenzothiazole]-7-sulfonicacid,6-methyl-2'-[4-[2-[4-(6-methyl-7-sulfo-2-benzothiazolyl)phenyl]diazenyl]phenyl]-,sodium salt (1:2)
CAS No: 83721-50-0 Catalog No: AG004XPJ MDL No:
Product Description
Catalog Number:
AG004XPJ
Chemical Name:
[2,6'-Bibenzothiazole]-7-sulfonicacid,6-methyl-2'-[4-[2-[4-(6-methyl-7-sulfo-2-benzothiazolyl)phenyl]diazenyl]phenyl]-,sodium salt (1:2)
CAS Number:
83721-50-0
Molecular Formula:
C35H21N5Na2O6S5
Molecular Weight:
813.8757
IUPAC Name:
disodium;6-methyl-2-[4-[[4-[6-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]diazenyl]phenyl]-1,3-benzothiazole-7-sulfonate
InChI:
InChI=1S/C35H23N5O6S5.2Na/c1-18-3-14-26-29(31(18)50(41,42)43)48-34(37-26)21-7-12-24(13-8-21)40-39-23-10-5-20(6-11-23)33-36-25-16-9-22(17-28(25)47-33)35-38-27-15-4-19(2)32(30(27)49-35)51(44,45)46;;/h3-17H,1-2H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2
InChI Key:
NOUMQKJCTQAWFR-UHFFFAOYSA-L
SMILES:
Cc1ccc2c(c1S(=O)(=O)[O-])sc(n2)c1ccc(cc1)N=Nc1ccc(cc1)c1nc2c(s1)cc(cc2)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)[O-].[Na+].[Na+]
EC Number:
280-577-5
Properties
Complexity:
1450
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
812.989g/mol
Formal Charge:
0
Heavy Atom Count:
53
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
813.862g/mol
Monoisotopic Mass:
812.989g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
279A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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