Basic information
- CAS
93858-31-2- Standard SMILES
Nc1nc(Cl)nc(Nc2ccc(N=Nc3ccc(N=Nc4cc(S(=O)(=O)O)c5cccc(S(=O)(=O)O)c5c4)c4ccc(S(=O)(=O)O)cc34)c3cccc(S(=O)(=O)O)c23)n1- InChIKey
WVADRFDLRPRSOP-UHFFFAOYSA-N- Molecular formula
- C33H22ClN9O12S4
- Average molar mass
- 900.3 g/mol
- Monoisotopic mass
- 898.9959296
Names & identifiers
- Preferred name
- 3-((4-((4-((4-Amino-6-chloro-1,3,5-triazin-2-yl)amino)-5-sulphonaphthyl)azo)-6-sulphonaphthyl)azo)naphthalene-1,5-disulphonic acid
- IUPAC
- 3-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
Names & synonyms
93858-31-2EINECS 299-263-43-((4-((4-((4-Amino-6-chloro-1,3,5-triazin-2-yl)amino)-5-sulphonaphthyl)azo)-6-sulphonaphthyl)azo)naphthalene-1,5-disulphonic acidDTXSID101099932NS000912233-[2-[4-[2-[4-[(4-Amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-sulfo-1-naphthalenyl]diazenyl]-6-sulfo-1-naphthalenyl]diazenyl]-1,5-naphthalenedisulfonic acid
Database identifiers
- CAS
93858-31-2- PubChem CID
- 172802
- DTXSID
DTXSID101099932- EC Number
- 299-263-4
- Nikkaji
- J317.724F
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 377 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 21
- Rotatable bonds
- 10
- Heavy atoms
- 59
- Formal charge
- 0
- Complexity
- 2,010
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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