3,3a(2)-(1E)-1,2-Diazenediylbis[5-[[4-[[7-[(1E)-2-(2-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfo-1-naphthalenyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid]
Basic information
- CAS
1178512-00-9- Standard SMILES
O=C(O)c1cc(N=Nc2cc(Nc3nc(Cl)nc(Nc4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(N=Nc6ccccc6C(=O)O)c(O)c45)n3)cc(C(=O)O)c2)cc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(N=Nc5ccccc5C(=O)O)c(O)c34)n2)c1- InChIKey
AVZWLEKPKXBHLG-UHFFFAOYSA-N- Molecular formula
- C54H34Cl2N16O22S4
- Average molar mass
- 1,458.1 g/mol
- Monoisotopic mass
- 1,456.0293469
Names & identifiers
- Preferred name
- 3,3a(2)-(1E)-1,2-Diazenediylbis[5-[[4-[[7-[(1E)-2-(2-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfo-1-naphthalenyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid]
- IUPAC
- 3-[[3-carboxy-5-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid
Names & synonyms
DTXSID6010993871178512-00-93,3a(2)-(1E)-1,2-Diazenediylbis[5-[[4-[[7-[(1E)-2-(2-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfo-1-naphthalenyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid]
Database identifiers
- CAS
1178512-00-9- PubChem CID
- 165366233
- DTXSID
DTXSID601099387
Properties
Computed structural properties
- XLogP
- 8.8
- Topological polar surface area
- 640 Ų
- Hydrogen bond donors
- 14
- Hydrogen bond acceptors
- 38
- Rotatable bonds
- 22
- Heavy atoms
- 98
- Formal charge
- 0
- Complexity
- 3,200
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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