N,N-dimethyl-N-octadecylbenzylammonium
Basic information
- CAS
37612-69-4- Standard SMILES
CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1- InChIKey
FWLORMQUOWCQPO-UHFFFAOYSA-N- Molecular formula
- C27H50N+
- Average molar mass
- 388.7 g/mol
- Monoisotopic mass
- 388.3943256
Overview
RN given refers to parent cpd
Names & identifiers
- Preferred name
- N,N-dimethyl-N-octadecylbenzylammonium
- IUPAC
- benzyl-dimethyl-octadecylazanium
- English name
- N,N-dimethyl-N-octadecylbenzylammonium
- Molecular weight
- 0
Names & synonyms
37612-69-4N,N-Dimethyl-N-octadecylbenzylammoniumUMO7T7E1XNBenzenemethanaminium, N,N-dimethyl-N-octadecyl-ODMBA compoundRefChem:926495DimethyloctadecylbenzylammoniumN-benzyl-N,N-dimethyloctadecan-1-aminiumOctadecylbenzyldimethylammoniumUNII-UMO7T7E1XNbenzyldimethylstearylammoniumdimethylstearylbenzylammonium
Show more names
BenzyldimeethyloctadecylammoniumSTEARALKONIUM IONJ231.895DSTEARALKONIUM CATIONSCHEMBL234725CHEMBL1180251DTXSID7047013NCGC00248601-01
Database identifiers
- CAS
37612-69-4- PubChem CID
- 31205
- DTXSID
DTXSID7047013- ChEMBL
CHEMBL1180251- UNII
- UMO7T7E1XN
- Nikkaji
- J231.895D
Properties
Computed structural properties
- XLogP
- 10.6
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 19
- Heavy atoms
- 28
- Formal charge
- 1
- Complexity
- 316
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section215.1 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID2025139]
Physicochemical properties
- FDA UNII
- 7 T7E1XN · UMO7T7E1XN
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Related reactions
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Compound notes
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