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5-((4-Chloro-6-(ethylphenylamino)-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-((1-sulpho-2-naphthyl)azo)naphthalene-2,7-disulphonic acid

HCID 174355
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Basic information

CAS
86244-36-2
Standard SMILES
CCN(c1ccccc1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc5ccccc5c4S(=O)(=O)O)c(O)c23)n1
InChIKey
MAHODVOXZFERKN-UHFFFAOYSA-N
Molecular formula
C31H24ClN7O10S3
Average molar mass
786.2 g/mol
Monoisotopic mass
785.0435312

Names & identifiers

Preferred name
5-((4-Chloro-6-(ethylphenylamino)-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-((1-sulpho-2-naphthyl)azo)naphthalene-2,7-disulphonic acid
IUPAC
5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid

Names & synonyms

86244-36-2EINECS 289-211-95-((4-Chloro-6-(ethylphenylamino)-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-((1-sulpho-2-naphthyl)azo)naphthalene-2,7-disulphonic acidSCHEMBL12646578SCHEMBL12974316DTXSID00868788NS000930005-({4-Chloro-6-[ethyl(phenyl)amino]-1,3,5-triazin-2-yl}amino)-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid

Database identifiers

CAS
86244-36-2
PubChem CID
174355
DTXSID
DTXSID00868788
EC Number
289-211-9
Nikkaji
J333.944K

Properties

Computed structural properties

XLogP
5.9
Topological polar surface area
287 Ų
Hydrogen bond donors
5
Hydrogen bond acceptors
17
Rotatable bonds
10
Heavy atoms
52
Formal charge
0
Complexity
1,590

Related reactions

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