8-(4-phenoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide

Systemtic Name: 8-(4-phenoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide Openeye Name: 8-(4-phenoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide CAS Name: 1-methyl-3-pyridin-1-iumcarboxylic acid 8-(4-phenoxyphenoxy)octyl ester iodide IUPAC Name: 8-(4-phenoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide Traditional Name: 1-methylpyridin-1-ium-3-carboxylic acid 8-(4-phenoxyphenoxy)octyl ester iodide Formula: C27H32INO4 MolecularWeight: 561.45175

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CC=CC(=C1)C(=O)OCCCCCCCCOC2=CC=C(C=C2)OC3=CC=CC=C3.[I-]

Isomeric SMILES

C[N+]1=CC=CC(=C1)C(=O)OCCCCCCCCOC2=CC=C(C=C2)OC3=CC=CC=C3.[I-]

InChI

InChI=1S/C27H32NO4.HI/c1-28-19-11-12-23(22-28)27(29)31-21-10-5-3-2-4-9-20-30-24-15-17-26(18-16-24)32-25-13-7-6-8-14-25;/h6-8,11-19,22H,2-5,9-10,20-21H2,1H3;1H/q+1;/p-1