(8,8-Dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate iodide

HCID 64658

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Basic information

CAS: 17444-28-9
Standard SMILES: C[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.[I-]
InChIKey: CVWRJQHABQDGRP-UHFFFAOYSA-M
Molecular formula: C18H26INO3
Average molar mass: 431.3 g/mol
Monoisotopic mass: 431.09574

Names & identifiers

Preferred name: (8,8-Dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate iodide
IUPAC: (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate iodide

Names & synonyms

MLS000727675SMR00030637217444-28-9Opera_ID_1177DTXSID40938510HMS2694M143-[(3-HYDROXY-2-PHENYLPROPANOYL)OXY]-8,8-DIMETHYL-8-AZABICYCLO[3.2.1]OCTAN-8-IUM IODIDE

Database identifiers

CAS: 17444-28-9
PubChem CID: 64658
DTXSID: DTXSID40938510

Properties

Computed structural properties

Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 23
Formal charge: 0
Complexity: 387

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