Basic information
- CAS
25188-40-3- Standard SMILES
Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)c(Cl)c3)cc2Cl)cc(S(=O)(=O)O)c2ccccc12- InChIKey
YJZABUDYNSQPMV-UHFFFAOYSA-N- Molecular formula
- C32H22Cl2N6O6S2
- Average molar mass
- 721.6 g/mol
- Monoisotopic mass
- 720.04192978
Names & identifiers
- Preferred name
- C.I. Direct Red 61
- IUPAC
- 4-amino-3-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]naphthalene-1-sulfonic acid
Names & synonyms
C.I. Direct Red 6125188-40-3SCHEMBL23787654DTXSID408638583,3'-[(3,3'-Dichloro[1,1'-biphenyl]-4,4'-diyl)bis(diazene-2,1-diyl)]bis(4-aminonaphthalene-1-sulfonic acid)
Database identifiers
- CAS
25188-40-3- PubChem CID
- 22978
- DTXSID
DTXSID40863858- EC Number
- 607-624-8
Properties
Computed structural properties
- XLogP
- 7
- Topological polar surface area
- 227 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 7
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,290
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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