Bis(benzyl(2-(3,5-dihydroxyphenyl)-2-oxoethyl)isopropylammonium) sulphate
Basic information
- CAS
94109-60-1- Standard SMILES
CC(C)[NH+](CC(=O)c1cc(O)cc(O)c1)Cc1ccccc1.CC(C)[NH+](CC(=O)c1cc(O)cc(O)c1)Cc1ccccc1.O=S(=O)([O-])[O-]- InChIKey
JBVHZLPYBQHUQH-UHFFFAOYSA-N- Molecular formula
- C36H44N2O10S
- Average molar mass
- 696.8 g/mol
- Monoisotopic mass
- 696.27166678
Names & identifiers
- Preferred name
- Bis(benzyl(2-(3,5-dihydroxyphenyl)-2-oxoethyl)isopropylammonium) sulphate
- IUPAC
- bis(benzyl-[2-(3,5-dihydroxyphenyl)-2-oxoethyl]-propan-2-ylazanium);sulfate
- English name
- bis[benzyl[2-(3,5-dihydroxyphenyl)-2-oxoethyl]isopropylammonium] sulphate
- Molecular formula
- C36H44N2O10S
- Molecular weight
- 696.80696
Names & synonyms
EINECS 302-501-294109-60-1Bis(benzyl(2-(3,5-dihydroxyphenyl)-2-oxoethyl)isopropylammonium) sulphateBis[benzyl[2-(3,5-dihydroxyphenyl)-2-oxoethyl]isopropylammonium] sulphateRefChem:568990302-501-2DTXSID801362667NS00063664Ethanone, 1-(3,5-dihydroxyphenyl)-2-[(1-methylethyl)(phenylmethyl)amino]-, sulfate (2:1)
Database identifiers
- CAS
94109-60-1- PubChem CID
- 44149157
- DTXSID
DTXSID801362667- EC Number
- 302-501-2
Properties
Computed structural properties
- Topological polar surface area
- 213 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 12
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 404
Physicochemical properties
- REACH Registrations
- Active
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
Danger
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264+P265, P273, P280, P305+P354+P338, P317, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory InformationREACH registered substance: Bis[benzyl[2-(3,5-dihydroxyphenyl)-2-oxoethyl]isopropylammonium] sulphate (EC: 302-501-2)
Hazard Classes and CategoriesEye Dam. 1 (100%)
Safety data
- REACH Registrations
- Active
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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