8-[4-(phenylcarbonyloxy)phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide

Systemtic Name: 8-[4-(phenylcarbonyloxy)phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide Openeye Name: 8-(4-benzoyloxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide CAS Name: 1-methyl-3-pyridin-1-iumcarboxylic acid 8-(4-benzoyloxyphenoxy)octyl ester iodide IUPAC Name: 8-(4-benzoyloxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide Traditional Name: 1-methylpyridin-1-ium-3-carboxylic acid 8-(4-benzoyloxyphenoxy)octyl ester iodide Formula: C28H32INO5 MolecularWeight: 589.46185

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CC=CC(=C1)C(=O)OCCCCCCCCOC2=CC=C(C=C2)OC(=O)C3=CC=CC=C3.[I-]

Isomeric SMILES

C[N+]1=CC=CC(=C1)C(=O)OCCCCCCCCOC2=CC=C(C=C2)OC(=O)C3=CC=CC=C3.[I-]

InChI

InChI=1S/C28H32NO5.HI/c1-29-19-11-14-24(22-29)27(30)33-21-10-5-3-2-4-9-20-32-25-15-17-26(18-16-25)34-28(31)23-12-7-6-8-13-23;/h6-8,11-19,22H,2-5,9-10,20-21H2,1H3;1H/q+1;/p-1