Basic information
- CAS
751430-49-6- Standard SMILES
COc1cc(S(=O)(=O)O)c(C)cc1NC(=O)C(N=Nc1ccc(-c2nc3ccc(C)c(S(=O)(=O)O)c3s2)cc1)C(C)=O- InChIKey
RJJYPCGSSMUMMI-UHFFFAOYSA-N- Molecular formula
- C26H24N4O9S3
- Average molar mass
- 632.7 g/mol
- Monoisotopic mass
- 632.07054188
Names & identifiers
- Preferred name
- 2-[4-[2-[1-[[(2-Methoxy-5-methyl-4-sulfophenyl)amino]carbonyl]-2-oxopropyl]diazenyl]phenyl]-6-methyl-7-benzothiazolesulfonic acid
- IUPAC
- 2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Names & synonyms
2-[4-[2-[1-[[(2-Methoxy-5-methyl-4-sulfophenyl)amino]carbonyl]-2-oxopropyl]diazenyl]phenyl]-6-methyl-7-benzothiazolesulfonic acid751430-49-6XS6Z755XQYDirect Yellow 157 free acidSCHEMBL12101254DTXSID108681582-(4-{[1-(2-Methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl}phenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid7-Benzothiazolesulfonic acid, 2-[4-[[1-[[(2-methoxy-5-methyl-4-sulfophenyl)amino]carbonyl]-2-oxopropyl]azo]phenyl]-6-methyl-7-Benzothiazolesulfonic acid, 2-[4-[2-[1-[[(2-methoxy-5-methyl-4-sulfophenyl)amino]carbonyl]-2-oxopropyl]diazenyl]phenyl]-6-methyl-
Database identifiers
- CAS
751430-49-6- PubChem CID
- 175116
- DTXSID
DTXSID10868158- UNII
- XS6Z755XQY
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 247 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 9
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,230
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…