8-[2-[(E)-3-oxidanylidene-3-phenyl-prop-1-enyl]phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide

Systemtic Name: 8-[2-[(E)-3-oxidanylidene-3-phenyl-prop-1-enyl]phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide Openeye Name: 8-[2-[(E)-3-oxo-3-phenyl-prop-1-enyl]phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide CAS Name: 1-methyl-3-pyridin-1-iumcarboxylic acid 8-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]octyl ester iodide IUPAC Name: 8-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide Traditional Name: 1-methylpyridin-1-ium-3-carboxylic acid 8-[2-[(E)-3-keto-3-phenyl-prop-1-enyl]phenoxy]octyl ester iodide Formula: C30H34INO4 MolecularWeight: 599.49973

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CC=CC(=C1)C(=O)OCCCCCCCCOC2=CC=CC=C2C=CC(=O)C3=CC=CC=C3.[I-]

Isomeric SMILES

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

InChI

InChI=1S/C30H34NO4.HI/c1-31-21-13-17-27(24-31)30(33)35-23-12-5-3-2-4-11-22-34-29-18-10-9-16-26(29)19-20-28(32)25-14-7-6-8-15-25;/h6-10,13-21,24H,2-5,11-12,22-23H2,1H3;1H/q+1;/p-1/b20-19+;