[2-(1-methylpyrrolidin-1-ium-1-yl)-1-phenyl-ethyl] 3-methylbenzoate iodide

Systemtic Name: [2-(1-methylpyrrolidin-1-ium-1-yl)-1-phenyl-ethyl] 3-methylbenzoate iodide Openeye Name: [2-(1-methylpyrrolidin-1-ium-1-yl)-1-phenyl-ethyl] 3-methylbenzoate iodide CAS Name: 3-methylbenzoic acid [2-(1-methyl-1-pyrrolidin-1-iumyl)-1-phenylethyl] ester iodide IUPAC Name: [2-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylethyl] 3-methylbenzoate iodide Traditional Name: 3-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=CC(=C1)C(=O)OC(C[N+]2(CCCC2)C)C3=CC=CC=C3.[I-]

Isomeric SMILES

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

InChI

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