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

Systemtic Name: [2-(1-methylpyrrolidin-1-ium-1-yl)-1-phenyl-ethyl] 4-methylbenzoate iodide Openeye Name: [2-(1-methylpyrrolidin-1-ium-1-yl)-1-phenyl-ethyl] 4-methylbenzoate iodide CAS Name: 4-methylbenzoic acid [2-(1-methyl-1-pyrrolidin-1-iumyl)-1-phenylethyl] ester iodide IUPAC Name: [2-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylethyl] 4-methylbenzoate iodide Traditional Name: 4-methylbenzoic acid [2-(1-methylpyrrolidin-1-ium-1-yl)-1-phenyl-ethyl] ester iodide Formula: C21H26INO2 MolecularWeight: 451.34111

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)OC(C[N+]2(CCCC2)C)C3=CC=CC=C3.[I-]

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)OC(C[N+]2(CCCC2)C)C3=CC=CC=C3.[I-]

InChI

InChI=1S/C21H26NO2.HI/c1-17-10-12-19(13-11-17)21(23)24-20(18-8-4-3-5-9-18)16-22(2)14-6-7-15-22;/h3-5,8-13,20H,6-7,14-16H2,1-2H3;1H/q+1;/p-1