3-({4-[(E)-(2,6-Dichlorophenyl)diazenyl]-1-hydroxy-2-naphthoyl}amino)-4-[methyl(octadecyl)amino]benzenesulfonic acid
Basic information
- CAS
478250-31-6- Standard SMILES
CCCCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)O)cc1NC(=O)c1cc(N=Nc2c(Cl)cccc2Cl)c2ccccc2c1O- InChIKey
OFKWWGSQSKFMHV-UHFFFAOYSA-N- Molecular formula
- C42H54Cl2N4O5S
- Average molar mass
- 797.9 g/mol
- Monoisotopic mass
- 796.3191974
Names & identifiers
- Preferred name
- 3-({4-[(E)-(2,6-Dichlorophenyl)diazenyl]-1-hydroxy-2-naphthoyl}amino)-4-[methyl(octadecyl)amino]benzenesulfonic acid
- IUPAC
- 3-[[4-[(2,6-dichlorophenyl)diazenyl]-1-hydroxynaphthalene-2-carbonyl]amino]-4-[methyl(octadecyl)amino]benzenesulfonic acid
Names & synonyms
3-({4-[(E)-(2,6-DICHLOROPHENYL)DIAZENYL]-1-HYDROXY-2-NAPHTHOYL}AMINO)-4-[METHYL(OCTADECYL)AMINO]BENZENESULFONIC ACID3-((4-((E)-(2,6-DICHLOROPHENYL)DIAZENYL)-1-HYDROXY-2-NAPHTHOYL)AMINO)-4-(METHYL(OCTADECYL)AMINO)BENZENESULFONIC ACIDRefChem:488509478250-31-6632-294-7SCHEMBL14429894STK382587AKOS0054514163-[({4-[(E)-(2,6-dichlorophenyl)diazenyl]-1-hydroxynaphthalen-2-yl}carbonyl)amino]-4-[methyl(octadecyl)amino]benzenesulfonic acid
Database identifiers
- CAS
478250-31-6- PubChem CID
- 3768481
- EC Number
- 632-294-7
Properties
Computed structural properties
- XLogP
- 14.9
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 23
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,200
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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