5-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[2-(2-sulfophenyl)diazenyl]-2,7-naphthalenedisulfonic acid

HCID 87292

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Basic information

CAS: 17752-43-1
Standard SMILES: O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Cl)n2)c2c(O)c(N=Nc3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1
InChIKey: KNJPCISTPVNOQS-UHFFFAOYSA-N
Molecular formula: C19H12Cl2N6O10S3
Average molar mass: 651.4 g/mol
Monoisotopic mass: 649.9154095

Names & identifiers

Preferred name: 5-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[2-(2-sulfophenyl)diazenyl]-2,7-naphthalenedisulfonic acid
IUPAC: 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

Names & synonyms

SCHEMBL8072638SCHEMBL8114946DTXSID90103036417752-43-15-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[2-(2-sulfophenyl)diazenyl]-2,7-naphthalenedisulfonic acid

Database identifiers

CAS: 17752-43-1
PubChem CID: 87292
DTXSID: DTXSID901030364
Nikkaji: J1.964.029I、J33.236D

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 284 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 16
Rotatable bonds: 7
Heavy atoms: 40
Formal charge: 0
Complexity: 1,250

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