Oxypyrronium

HCID 71508

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Basic information

CAS: 116533-64-3
Standard SMILES: C[N+]1(C)CCCC1COC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: KASKRXOORXMTTP-UHFFFAOYSA-N
Molecular formula: C21H32NO3+
Average molar mass: 346.5 g/mol
Monoisotopic mass: 346.23821888

Names & identifiers

Preferred name: Oxypyrronium
IUPAC: (1,1-dimethylpyrrolidin-1-ium-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Names & synonyms

OxypyrroniumOxypyrronium cationOxypyrronium ionUNII-1IH4C995X01IH4C995X0116533-64-32-(2-Hydroxymethyl)-1,1-dimethyl)pyrrolidinium alpha-phenylcyclohexaneglycolateCHEMBL2111134SCHEMBL29388831Q272524592-(2-HYDROXYMETHYL)-1,1-DIMETHYL)PYRROLIDINIUM .ALPHA.-PHENYLCYCLOHEXANEGLYCOLATEPYRROLIDINIUM, 2-(((2-CYCLOHEXYL-2-HYDROXY-2-PHENYLACETYL)OXY)METHYL)-1,1-DIMETHYL-

Database identifiers

CAS: 116533-64-3
PubChem CID: 71508
ChEMBL: CHEMBL2111134
UNII: 1IH4C995X0
Nikkaji: J2.935.491J

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 25
Formal charge: 1
Complexity: 452

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