6-(5-phenylmethoxyindol-1-yl)hexyl 1-methylpyridin-1-ium-3-carboxylate iodide

Systemtic Name: 6-(5-phenylmethoxyindol-1-yl)hexyl 1-methylpyridin-1-ium-3-carboxylate iodide Openeye Name: 6-(5-benzyloxyindol-1-yl)hexyl 1-methylpyridin-1-ium-3-carboxylate iodide CAS Name: 1-methyl-3-pyridin-1-iumcarboxylic acid 6-(5-phenylmethoxy-1-indolyl)hexyl ester iodide IUPAC Name: 6-(5-phenylmethoxyindol-1-yl)hexyl 1-methylpyridin-1-ium-3-carboxylate iodide Traditional Name: 1-methylpyridin-1-ium-3-carboxylic acid 6-(5-benzoxyindol-1-yl)hexyl ester iodide Formula: C28H31IN2O3 MolecularWeight: 570.46181

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CC=CC(=C1)C(=O)OCCCCCCN2C=CC3=C2C=CC(=C3)OCC4=CC=CC=C4.[I-]

Isomeric SMILES

C[N+]1=CC=CC(=C1)C(=O)OCCCCCCN2C=CC3=C2C=CC(=C3)OCC4=CC=CC=C4.[I-]

InChI

InChI=1S/C28H31N2O3.HI/c1-29-16-9-12-25(21-29)28(31)32-19-8-3-2-7-17-30-18-15-24-20-26(13-14-27(24)30)33-22-23-10-5-4-6-11-23;/h4-6,9-16,18,20-21H,2-3,7-8,17,19,22H2,1H3;1H/q+1;/p-1