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

Systemtic Name: 5-(5-phenylmethoxyindol-1-yl)pentyl 1-methylpyridin-1-ium-3-carboxylate iodide Openeye Name: 5-(5-benzyloxyindol-1-yl)pentyl 1-methylpyridin-1-ium-3-carboxylate iodide CAS Name: 1-methyl-3-pyridin-1-iumcarboxylic acid 5-(5-phenylmethoxy-1-indolyl)pentyl ester iodide IUPAC Name: 5-(5-phenylmethoxyindol-1-yl)pentyl 1-methylpyridin-1-ium-3-carboxylate iodide Traditional Name: 1-methylpyridin-1-ium-3-carboxylic acid 5-(5-benzoxyindol-1-yl)pentyl ester iodide Formula: C27H29IN2O3 MolecularWeight: 556.43523

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CC=CC(=C1)C(=O)OCCCCCN2C=CC3=C2C=CC(=C3)OCC4=CC=CC=C4.[I-]

Isomeric SMILES

C[N+]1=CC=CC(=C1)C(=O)OCCCCCN2C=CC3=C2C=CC(=C3)OCC4=CC=CC=C4.[I-]

InChI

InChI=1S/C27H29N2O3.HI/c1-28-15-8-11-24(20-28)27(30)31-18-7-3-6-16-29-17-14-23-19-25(12-13-26(23)29)32-21-22-9-4-2-5-10-22;/h2,4-5,8-15,17,19-20H,3,6-7,16,18,21H2,1H3;1H/q+1;/p-1