8-[4-[(E)-3-oxidanylidenebut-1-enyl]phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide

Systemtic Name: 8-[4-[(E)-3-oxidanylidenebut-1-enyl]phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide Openeye Name: 8-[4-[(E)-3-oxobut-1-enyl]phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide CAS Name: 1-methyl-3-pyridin-1-iumcarboxylic acid 8-[4-[(E)-3-oxobut-1-enyl]phenoxy]octyl ester iodide IUPAC Name: 8-[4-[(E)-3-oxobut-1-enyl]phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide Traditional Name: 1-methylpyridin-1-ium-3-carboxylic acid 8-[4-[(E)-3-ketobut-1-enyl]phenoxy]octyl ester iodide Formula: C25H32INO4 MolecularWeight: 537.43035

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C=CC1=CC=C(C=C1)OCCCCCCCCOC(=O)C2=C[N+](=CC=C2)C.[I-]

Isomeric SMILES

CC(=O)/C=C/C1=CC=C(C=C1)OCCCCCCCCOC(=O)C2=C[N+](=CC=C2)C.[I-]

InChI

InChI=1S/C25H32NO4.HI/c1-21(27)11-12-22-13-15-24(16-14-22)29-18-7-5-3-4-6-8-19-30-25(28)23-10-9-17-26(2)20-23;/h9-17,20H,3-8,18-19H2,1-2H3;1H/q+1;/p-1/b12-11+;