Barium 2',2'''-(azodi-4,1-phenylene)bis(6-methyl(2,6'-bibenzothiazole)-7-sulphonate)
Basic information
- CAS
68399-72-4- Standard SMILES
Cc1ccc2nc(-c3ccc(N=Nc4ccc(-c5nc6ccc(-c7nc8ccc(C)c(S(=O)(=O)O)c8s7)cc6s5)cc4)cc3)sc2c1S(=O)(=O)O- InChIKey
BEXNWQBPWJESDD-UHFFFAOYSA-N- Molecular formula
- C35H23N5O6S5
- Average molar mass
- 769.9 g/mol
- Monoisotopic mass
- 769.02518934
Names & identifiers
- Preferred name
- Barium 2',2'''-(azodi-4,1-phenylene)bis(6-methyl(2,6'-bibenzothiazole)-7-sulphonate)
- IUPAC
- 6-methyl-2-[4-[[4-[6-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid
Names & synonyms
EINECS 269-983-368399-72-4Barium 2',2'''-(azodi-4,1-phenylene)bis(6-methyl(2,6'-bibenzothiazole)-7-sulphonate)(2,6'-Bibenzothiazole)-7-sulfonic acid, 2',2'''-(1,2-diazenediyldi-4,1-phenylene)bis(6-methyl-, barium salt (1:1)(2,6'-Bibenzothiazole)-7-sulfonic acid, 2',2'''-(azodi-4,1-phenylene)bis(6-methyl-, barium salt (1:1)BEXNWQBPWJESDD-UHFFFAOYSA-NNS00120361
Database identifiers
- CAS
68399-72-4- PubChem CID
- 3085376
- EC Number
- 269-983-3
Properties
Computed structural properties
- XLogP
- 8.3
- Topological polar surface area
- 274 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 7
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 1,480
Chemistry & industry
Uses & manufacturing
General Manufacturing Information[2,6'-Bibenzothiazole]-7-sulfonic acid, 2',2'''-(1,2-diazenediyldi-4,1-phenylene)bis[6-methyl-, barium salt (1:1): INACTIVE
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Compound notes
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