[1-(azepan-1-ium-1-yl)-3-(2-oxidanylidenepyrrolidin-1-yl)propan-2-yl] octanoate chloride

Systemtic Name: [1-(azepan-1-ium-1-yl)-3-(2-oxidanylidenepyrrolidin-1-yl)propan-2-yl] octanoate chloride Openeye Name: [1-(azepan-1-ium-1-ylmethyl)-2-(2-oxopyrrolidin-1-yl)ethyl] octanoate chloride CAS Name: octanoic acid [1-(1-azepan-1-iumyl)-3-(2-oxo-1-pyrrolidinyl)propan-2-yl] ester chloride IUPAC Name: [1-(azepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] octanoate chloride Traditional Name: caprylic acid [1-(azepan-1-ium-1-ylmethyl)-2-(2-ketopyrrolidino)ethyl] ester chloride Formula: C21H39ClN2O3 MolecularWeight: 402.99896

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)OC(C[NH+]1CCCCCC1)CN2CCCC2=O.[Cl-]

Isomeric SMILES

CCCCCCCC(=O)OC(C[NH+]1CCCCCC1)CN2CCCC2=O.[Cl-]

InChI

InChI=1S/C21H38N2O3.ClH/c1-2-3-4-5-8-13-21(25)26-19(18-23-16-11-12-20(23)24)17-22-14-9-6-7-10-15-22;/h19H,2-18H2,1H3;1H