[2-(1-methylpyrrolidin-1-ium-1-yl)-1-phenyl-ethyl] 4-butoxybenzoate iodide

Systemtic Name: [2-(1-methylpyrrolidin-1-ium-1-yl)-1-phenyl-ethyl] 4-butoxybenzoate iodide Openeye Name: [2-(1-methylpyrrolidin-1-ium-1-yl)-1-phenyl-ethyl] 4-butoxybenzoate iodide CAS Name: 4-butoxybenzoic acid [2-(1-methyl-1-pyrrolidin-1-iumyl)-1-phenylethyl] ester iodide IUPAC Name: [2-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylethyl] 4-butoxybenzoate iodide Traditional Name: 4-butoxybenzoic acid [2-(1-methylpyrrolidin-1-ium-1-yl)-1-phenyl-ethyl] ester iodide Formula: C24H32INO3 MolecularWeight: 509.42025

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C(=O)OC(C[N+]2(CCCC2)C)C3=CC=CC=C3.[I-]

Isomeric SMILES

CCCCOC1=CC=C(C=C1)C(=O)OC(C[N+]2(CCCC2)C)C3=CC=CC=C3.[I-]

InChI

InChI=1S/C24H32NO3.HI/c1-3-4-18-27-22-14-12-21(13-15-22)24(26)28-23(20-10-6-5-7-11-20)19-25(2)16-8-9-17-25;/h5-7,10-15,23H,3-4,8-9,16-19H2,1-2H3;1H/q+1;/p-1