Piperidinium, 1-(1-((2-benzylphenoxy)methyl)ethyl)-1-methyl-, toluenesulfonate

HCID 202039

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Basic information

CAS: 7350-01-8
Standard SMILES: CC(COc1ccccc1Cc1ccccc1)[N+]1(C)CCCCC1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: OXOHQYAPQJZIOO-UHFFFAOYSA-N
Molecular formula: C29H38NO4S+
Average molar mass: 496.7 g/mol
Monoisotopic mass: 496.25215487

Names & identifiers

Preferred name: Piperidinium, 1-(1-((2-benzylphenoxy)methyl)ethyl)-1-methyl-, toluenesulfonate
IUPAC: 1-[1-(2-benzylphenoxy)propan-2-yl]-1-methylpiperidin-1-ium;4-methylbenzenesulfonic acid

Names & synonyms

Piperidinium, 1-(1-((2-benzylphenoxy)methyl)ethyl)-1-methyl-, toluenesulfonate7350-01-8RefChem:1096281(1-((2-Benzylphenoxy)methyl)ethyl)-1-methylpiperidinium toluenesulfonate

Database identifiers

CAS: 7350-01-8
PubChem CID: 202039

Properties

Computed structural properties

Topological polar surface area: 72 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 35
Formal charge: 1
Complexity: 563

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