Basic information
- CAS
50978-80-8- Standard SMILES
Nc1nc(Cl)nc(Nc2ccc(N=Nc3ccc(N=Nc4c(S(=O)(=O)O)ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc45)c4ccccc34)c3cc(S(=O)(=O)O)ccc23)n1- InChIKey
LWQGDVCHDQAPLU-UHFFFAOYSA-N- Molecular formula
- C33H22ClN9O12S4
- Average molar mass
- 900.3 g/mol
- Monoisotopic mass
- 898.9959296
Names & identifiers
- Preferred name
- 5-[2-[4-[2-[4-[(4-Amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfo-1-naphthalenyl]diazenyl]-1-naphthalenyl]diazenyl]-1,3,6-naphthalenetrisulfonic acid
- IUPAC
- 5-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,3,6-trisulfonic acid
Names & synonyms
50978-80-85-[2-[4-[2-[4-[(4-Amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfo-1-naphthalenyl]diazenyl]-1-naphthalenyl]diazenyl]-1,3,6-naphthalenetrisulfonic acid5-(2-(4-(2-(4-((4-Amino-6-chloro-1,3,5-triazin-2-yl)amino)-7-sulfo-1-naphthalenyl)diazenyl)-1-naphthalenyl)diazenyl)-1,3,6-naphthalenetrisulfonic acidRefChem:299354EINECS 256-885-05-((4-((4-((4-Amino-6-chloro-1,3,5-triazin-2-yl)amino)-7-sulpho-1-naphthyl)azo)-1-naphthyl)azo)naphthalene-1,3,6-trisulphonic acidDTXSID901100260NS00056994
Database identifiers
- CAS
50978-80-8- PubChem CID
- 166133
- DTXSID
DTXSID901100260- EC Number
- 256-885-0
- Nikkaji
- J261.603C
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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: 1,3,6-Naphthalenetrisulfonic acid, 5-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfo-1-naphthalenyl]azo]-1-naphthalenyl]azo]-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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