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83027-32-1 | [2,6'-Bibenzothiazole]-7-sulfonicacid,2'-[4-[2-[2,4-dihydroxy-5-[2-(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]-6-methyl-,sodium salt (1:2)
CAS No: 83027-32-1 Catalog No: AG0053L8 MDL No:
Product Description
Catalog Number:
AG0053L8
Chemical Name:
[2,6'-Bibenzothiazole]-7-sulfonicacid,2'-[4-[2-[2,4-dihydroxy-5-[2-(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]-6-methyl-,sodium salt (1:2)
CAS Number:
83027-32-1
Molecular Formula:
C33H20N6Na2O8S4
Molecular Weight:
802.7868
IUPAC Name:
disodium;2-[2-[4-[[2,4-dihydroxy-5-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate
InChI:
InChI=1S/C33H22N6O8S4.2Na/c1-17-2-12-24-30(31(17)51(45,46)47)49-33(35-24)19-5-13-23-29(14-19)48-32(34-23)18-3-6-20(7-4-18)36-38-25-15-26(28(41)16-27(25)40)39-37-21-8-10-22(11-9-21)50(42,43)44;;/h2-16,40-41H,1H3,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2
InChI Key:
PREBZOQUOIEUMQ-UHFFFAOYSA-L
SMILES:
Oc1cc(O)c(cc1N=Nc1ccc(cc1)c1nc2c(s1)cc(cc2)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)[O-])N=Nc1ccc(cc1)S(=O)(=O)[O-].[Na+].[Na+]
EC Number:
280-134-6
Properties
Complexity:
1450
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
802.002g/mol
Formal Charge:
0
Heavy Atom Count:
53
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
802.777g/mol
Monoisotopic Mass:
802.002g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
303A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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