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

Systemtic Name: [2-(1-methylpyrrolidin-1-ium-1-yl)-1-phenyl-ethyl] 4-ethoxybenzoate iodide Openeye Name: [2-(1-methylpyrrolidin-1-ium-1-yl)-1-phenyl-ethyl] 4-ethoxybenzoate iodide CAS Name: 4-ethoxybenzoic acid [2-(1-methyl-1-pyrrolidin-1-iumyl)-1-phenylethyl] ester iodide IUPAC Name: [2-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylethyl] 4-ethoxybenzoate iodide Traditional Name: 4-ethoxybenzoic acid [2-(1-methylpyrrolidin-1-ium-1-yl)-1-phenyl-ethyl] ester iodide Formula: C22H28INO3 MolecularWeight: 481.36709

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C(=O)OC(C[N+]2(CCCC2)C)C3=CC=CC=C3.[I-]

Isomeric SMILES

CCOC1=CC=C(C=C1)C(=O)OC(C[N+]2(CCCC2)C)C3=CC=CC=C3.[I-]

InChI

InChI=1S/C22H28NO3.HI/c1-3-25-20-13-11-19(12-14-20)22(24)26-21(18-9-5-4-6-10-18)17-23(2)15-7-8-16-23;/h4-6,9-14,21H,3,7-8,15-17H2,1-2H3;1H/q+1;/p-1