Basic information
- CAS
61798-69-4- Standard SMILES
C[N+](C)(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(=O)[O-]- InChIKey
STSGGDGRBYWSDX-UHFFFAOYSA-N- Molecular formula
- C16H21F13N2O4S
- Average molar mass
- 584.4 g/mol
- Monoisotopic mass
- 584.1014444
Names & identifiers
- Preferred name
- 1-propanaminium, n-(2-carboxyethyl)-n,n-dimethyl-3-(((3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfonyl)amino)-, inner salt
- IUPAC
- 3-[dimethyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]azaniumyl]propanoate
- English name
- (2-carboxyethyl)dimethyl-3-[[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulphonyl]amino]propylammonium hydroxide
- Molecular formula
- C16H23F13N2O5S
- Molecular weight
- 602.4084616
Names & synonyms
EINECS 263-232-361798-69-41-Propanaminium, N-(2-carboxyethyl)-N,N-dimethyl-3-[[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfonyl]amino]-, inner salt1-Propanaminium, N-(2-carboxyethyl)-N,N-dimethyl-3-(((3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfonyl)amino)-, inner saltRefChem:77107N-(2-Carboxyethyl)-N,N-dimethyl-3-[[(perfluorohexyl)ethylsulfonyl]amino]propanaminiumDTXSID9069502NS000110523-{Dimethyl[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamido)propyl]azaniumyl}propanoateN-(2-Carboxylatoethyl)-N,N-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)-1-propanaminium(2-Carboxyethyl)dimethyl-3-[[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfonyl]amino]propylammonium hydroxide(2-carboxyethyl)dimethyl-3-[[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulphonyl]amino]propylammonium hydroxide
Database identifiers
- CAS
61798-69-4
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 94.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 14
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 863
Experimental & physicochemical properties
PFAS
PFAS -> Other/unspecified
PFAS -> OECD Category
PFAS -> Other/unspecified
Physicochemical properties
- EPA Substance Registry System
- 1 · 1-Propanaminium, N-(2-carboxyethyl)-N,N-dimethyl-3-[[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfonyl]amino]-, inner salt (61798-69-4)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationS - indicates a substance that is identified in a final Significant New Use Rule.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
Use ClassificationPFAS (per- and polyfluoroalkyl substances) -> OECD Category
General Manufacturing Information1-Propanaminium, N-(2-carboxyethyl)-N,N-dimethyl-3-[[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfonyl]amino]-, inner salt: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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