Basic information
- CAS
72013-76-4- Standard SMILES
Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCC[N+](C)(C)Cc1ccccc1- InChIKey
UQOOPIMXBSPVJI-UHFFFAOYSA-N- Molecular formula
- C28H44NO2+
- Average molar mass
- 426.7 g/mol
- Monoisotopic mass
- 426.33720465
Overview
Dimethyl-[2-[2-[2-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-(phenylmethyl)ammonium is an alkylbenzene.
Names & identifiers
- Preferred name
- Methylbenzethonium
- IUPAC
- benzyl-dimethyl-[2-[2-[2-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium
Names & synonyms
MethylbenzethoniumMethylbenzethonium ionMethylbenzethonium cationRefChem:925775K5RRD5G47GDTXSID3047976DTXCID50183760362741-89-3UNII-NJX1653L3672013-76-4NJX1653L36Benzyldimethyl(2-(2-((4-(1,1,3,3-tetramethylbutyl)-o-tolyl)oxy)ethoxy)ethyl)ammonium
Show more names
MLS002153966SMR001233305KBio1_000679Spectrum_001617benzyl-dimethyl-[2-[2-[2-methyl-4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium;chloridePrestwick0_000705Prestwick1_000705Prestwick2_000705
Database identifiers
- CAS
72013-76-4- PubChem CID
- 4135
- DTXSID
DTXSID20865274- ChEMBL
CHEMBL1314065- ChEBI
CHEBI:94628- UNII
- NJX1653L36
- Nikkaji
- J2.516.703A
Properties
Computed structural properties
- XLogP
- 7.1
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 12
- Heavy atoms
- 31
- Formal charge
- 1
- Complexity
- 502
Experimental & physicochemical properties
Collision Cross Section213.14 Ų [M]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Substances used on humans and other animals that destroy harmful microorganisms or inhibit their activity. They are distinguished from DISINFECTANTS, which are used on inanimate objects.
Substances that are destructive to protozoans.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…