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83930-03-4 | [2,6'-Bibenzothiazole]-7-sulfonicacid,6-methyl-2'-[4-[2-[4-(6-methyl-7-sulfo-2-benzothiazolyl)phenyl]-1-oxidodiazenyl]phenyl]-,sodium salt (1:2)
CAS No: 83930-03-4 Catalog No: AG004R5Z MDL No:
Product Description
Catalog Number:
AG004R5Z
Chemical Name:
[2,6'-Bibenzothiazole]-7-sulfonicacid,6-methyl-2'-[4-[2-[4-(6-methyl-7-sulfo-2-benzothiazolyl)phenyl]-1-oxidodiazenyl]phenyl]-,sodium salt (1:2)
CAS Number:
83930-03-4
Molecular Formula:
C35H21N5Na2O7S5
Molecular Weight:
829.8751
IUPAC Name:
disodium;6-methyl-2-[4-[[[4-[6-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]-oxidoazaniumylidene]amino]phenyl]-1,3-benzothiazole-7-sulfonate
InChI:
InChI=1S/C35H23N5O7S5.2Na/c1-18-3-14-26-29(31(18)51(42,43)44)49-34(37-26)20-5-10-23(11-6-20)39-40(41)24-12-7-21(8-13-24)33-36-25-16-9-22(17-28(25)48-33)35-38-27-15-4-19(2)32(30(27)50-35)52(45,46)47;;/h3-17H,1-2H3,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2
InChI Key:
GTWIXFILJDQQAE-UHFFFAOYSA-L
SMILES:
[O-][N+](=Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)[O-])c1ccc(cc1)c1nc2c(s1)cc(cc2)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)[O-].[Na+].[Na+]
EC Number:
281-377-0
Properties
Complexity:
1500
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
828.984g/mol
Formal Charge:
0
Heavy Atom Count:
54
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
829.861g/mol
Monoisotopic Mass:
828.984g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
296A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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