Benzyldimethyl(2-(2-((4-(1,1,3,3-tetramethylbutyl)-m-tolyl)oxy)ethoxy)ethyl)ammonium

HCID 14843

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Basic information

CAS: 58431-62-2
Standard SMILES: Cc1cc(OCCOCC[N+](C)(C)Cc2ccccc2)ccc1C(C)(C)CC(C)(C)C
InChIKey: ULBZAXDVMDGCJQ-UHFFFAOYSA-N
Molecular formula: C28H44NO2+
Average molar mass: 426.7 g/mol
Monoisotopic mass: 426.33720465

Names & identifiers

Preferred name: Benzyldimethyl(2-(2-((4-(1,1,3,3-tetramethylbutyl)-m-tolyl)oxy)ethoxy)ethyl)ammonium
IUPAC: benzyl-dimethyl-[2-[2-[3-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium

Names & synonyms

UNII-512838GU34Benzyldimethyl(2-(2-((4-(1,1,3,3-tetramethylbutyl)-m-tolyl)oxy)ethoxy)ethyl)ammonium58431-62-2512838GU34BENZENEMETHANAMINIUM, N,N-DIMETHYL-N-(2-(2-(3-METHYL-4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY)ETHOXY)ETHYL)-RefChem:199787CHEMBL2366022DTXSID20110039Q27260848N-Benzyl-N,N-dimethyl-2-{2-[3-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethan-1-aminiumN-benzyl-N,N-dimethyl-2-{2-[3-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethanaminium

Database identifiers

CAS: 58431-62-2
PubChem CID: 14843
DTXSID: DTXSID20110039
ChEMBL: CHEMBL2366022
UNII: 512838GU34
Nikkaji: J330.143E

Properties

Computed structural properties

XLogP: 7.1
Topological polar surface area: 18.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 12
Heavy atoms: 31
Formal charge: 1
Complexity: 502

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