Basic information
- CAS
25255-01-0- Standard SMILES
COc1cc(-c2ccc(N=Nc3ccc4c(S(=O)(=O)O)ccc(N)c4c3O)c(OC)c2)ccc1N=Nc1ccc2c(S(=O)(=O)O)ccc(N)c2c1O- InChIKey
LJYNGPGCTAINSF-UHFFFAOYSA-N- Molecular formula
- C34H28N6O10S2
- Average molar mass
- 744.8 g/mol
- Monoisotopic mass
- 744.13083346
Names & identifiers
- Preferred name
- C.I. Direct Blue 4 parent
- IUPAC
- 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1-sulfonic acid
Names & synonyms
C.I. Direct Blue 4 parentSCHEMBL9639617SCHEMBL9640415DTXSID60102364925255-01-0
Database identifiers
- CAS
25255-01-0- PubChem CID
- 409753
- DTXSID
DTXSID601023649- EC Number
- 607-664-6
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 286 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 9
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,380
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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