[1-(1-methylazepan-1-ium-1-yl)-3-(2-oxidanylidenepyrrolidin-1-yl)propan-2-yl] octanoate iodide

Systemtic Name: [1-(1-methylazepan-1-ium-1-yl)-3-(2-oxidanylidenepyrrolidin-1-yl)propan-2-yl] octanoate iodide Openeye Name: [1-[(1-methylazepan-1-ium-1-yl)methyl]-2-(2-oxopyrrolidin-1-yl)ethyl] octanoate iodide CAS Name: octanoic acid [1-(1-methyl-1-azepan-1-iumyl)-3-(2-oxo-1-pyrrolidinyl)propan-2-yl] ester iodide IUPAC Name: [1-(1-methylazepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] octanoate iodide Traditional Name: caprylic acid [1-[(2-ketopyrrolidino)methyl]-2-(1-methylazepan-1-ium-1-yl)ethyl] ester iodide Formula: C22H41IN2O3 MolecularWeight: 508.47701

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)OC(CN1CCCC1=O)C[N+]2(CCCCCC2)C.[I-]

Isomeric SMILES

CCCCCCCC(=O)OC(CN1CCCC1=O)C[N+]2(CCCCCC2)C.[I-]

InChI

InChI=1S/C22H41N2O3.HI/c1-3-4-5-6-9-14-22(26)27-20(18-23-15-12-13-21(23)25)19-24(2)16-10-7-8-11-17-24;/h20H,3-19H2,1-2H3;1H/q+1;/p-1