Basic information
- CAS
22061-11-6- Standard SMILES
CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC- InChIKey
ZUZLIXGTXQBUDC-UHFFFAOYSA-N- Molecular formula
- C25H54N+
- Average molar mass
- 368.7 g/mol
- Monoisotopic mass
- 368.42507715
Overview
Methyltrioctylammonium is a quaternary ammonium ion with three octyl groups and one methyl group attached to the nitrogen.
Names & identifiers
- Preferred name
- Methyltricaprylylammonium
- IUPAC
- methyl(trioctyl)azanium
Names & synonyms
methyltricaprylylammoniummethyltrioctylammonium22061-11-61-Octanaminium, N-methyl-N,N-dioctyl-Ammonium, methyltrioctyl-OSG1QL6NZ0Methyltricaprylylammonium ionTrioctylmethylammonium cationTricaprylyl(monomethyl)ammoniumMethyltricaprylylammonium cationCHEBI:75293RefChem:1089720
Show more names
methyl(trioctyl)azaniumtricaprylmethylammoniumUNII-OSG1QL6NZ0SCHEMBL80010CHEMBL1197179DTXSID7045027N-methyl-N,N-dioctyl-1-octanaminiumN-methyl-N,N-dioctyloctan-1-aminium
Database identifiers
- CAS
22061-11-6- PubChem CID
- 21219
- DTXSID
DTXSID7045027- ChEMBL
CHEMBL1197179- ChEBI
CHEBI:75293- UNII
- OSG1QL6NZ0
- Nikkaji
- J106.532G
Properties
Computed structural properties
- XLogP
- 10.5
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 21
- Heavy atoms
- 26
- Formal charge
- 1
- Complexity
- 220
Experimental & physicochemical properties
Collision Cross Section222.2 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID1044487]
Related reactions
26 records
Compound notes
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