8-[4-[1,3-bis(oxidanylidene)isoindol-2-yl]phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide

Systemtic Name: 8-[4-[1,3-bis(oxidanylidene)isoindol-2-yl]phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide Openeye Name: 8-[4-(1,3-dioxoisoindolin-2-yl)phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide CAS Name: 1-methyl-3-pyridin-1-iumcarboxylic acid 8-[4-(1,3-dioxo-2-isoindolyl)phenoxy]octyl ester iodide IUPAC Name: 8-[4-(1,3-dioxoisoindol-2-yl)phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide Traditional Name: 1-methylpyridin-1-ium-3-carboxylic acid 8-(4-phthalimidophenoxy)octyl ester iodide Formula: C29H31IN2O5 MolecularWeight: 614.47131

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)N3C(=O)C4=CC=CC=C4C3=O.[I-]

Isomeric SMILES

C[N+]1=CC=CC(=C1)C(=O)OCCCCCCCCOC2=CC=C(C=C2)N3C(=O)C4=CC=CC=C4C3=O.[I-]

InChI

InChI=1S/C29H31N2O5.HI/c1-30-18-10-11-22(21-30)29(34)36-20-9-5-3-2-4-8-19-35-24-16-14-23(15-17-24)31-27(32)25-12-6-7-13-26(25)28(31)33;/h6-7,10-18,21H,2-5,8-9,19-20H2,1H3;1H/q+1;/p-1