Basic information
- CAS
46917-11-7- Standard SMILES
CCCCCCCC[N+](C)(C)Cc1ccccc1- InChIKey
SHFLYPPECXRCFO-UHFFFAOYSA-N- Molecular formula
- C17H30N+
- Average molar mass
- 248.4 g/mol
- Monoisotopic mass
- 248.23782496
Names & identifiers
- Preferred name
- Benzyldimethyloctylammonium
- IUPAC
- benzyl-dimethyl-octylazanium
Names & synonyms
benzyldimethyloctylammoniumBenzyldimethyloctylammonimUNII-JJ34P08YMQJJ34P08YMQ46917-11-7n-benzyl-n,n-dimethyloctan-1-aminiumSCHEMBL172245CHEMBL3276713DTXSID50196982PD063177Benzenemethanaminium, N,N-dimethyl-N-octyl-NS00076857
Show more names
BRD-K11576103-003-01-1Q27281528
Database identifiers
- CAS
46917-11-7- PubChem CID
- 13741
- DTXSID
DTXSID50196982- ChEMBL
CHEMBL3276713- UNII
- JJ34P08YMQ
- Nikkaji
- J293.399C
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 9
- Heavy atoms
- 18
- Formal charge
- 1
- Complexity
- 192
Experimental & physicochemical properties
Collision Cross Section171.3 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID6041634]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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