Basic information
- CAS
93858-26-5- Standard SMILES
COc1ccc(N=Nc2c(S(=O)(=O)O)cc3ccc(N(C)c4nc(Cl)nc(Cl)n4)cc3c2O)c(S(=O)(=O)O)c1- InChIKey
UUGKXDOFUYJCQB-UHFFFAOYSA-N- Molecular formula
- C21H16Cl2N6O8S2
- Average molar mass
- 615.4 g/mol
- Monoisotopic mass
- 613.9848092
Names & identifiers
- Preferred name
- 6-((4,6-Dichloro-1,3,5-triazin-2-yl)methylamino)-4-hydroxy-3-((4-methoxy-2-sulphophenyl)azo)naphthalene-2-sulphonic acid
- IUPAC
- 6-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
- English name
- 6-[(4,6-dichloro-1,3,5-triazin-2-yl)methylamino]-4-hydroxy-3-[(4-methoxy-2-sulphophenyl)azo]naphthalene-2-sulphonic acid
- Molecular formula
- C21H16Cl2N6O8S2
- Molecular weight
- 615.43
Names & synonyms
EINECS 299-258-793858-26-56-((4,6-Dichloro-1,3,5-triazin-2-yl)methylamino)-4-hydroxy-3-((4-methoxy-2-sulphophenyl)azo)naphthalene-2-sulphonic acidSCHEMBL13881049UUGKXDOFUYJCQB-UHFFFAOYSA-NDTXSID001103750NS000627926-[(4,6-Dichloro-1,3,5-triazin-2-yl)methylamino]-4-hydroxy-3-[2-(4-methoxy-2-sulfophenyl)diazenyl]-2-naphthalenesulfonic acid6-[(4,6-Dichloro-1,3,5-triazin-2-yl)methylamino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)azo]-2-naphthalenesulfonic acid6-[(4,6-dichloro-1,3,5-triazin-2-yl)methylamino]-4-hydroxy-3-[(4-methoxy-2-sulphophenyl)azo]naphthalene-2-sulphonic acid
Database identifiers
- CAS
93858-26-5- PubChem CID
- 166153
- DTXSID
DTXSID001103750- EC Number
- 299-258-7
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 222 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 7
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,080
Physicochemical properties
- Density
- 1.778 · 1.778±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -0.666 · -0.666±0.40(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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