8-(4-nitrophenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide

Systemtic Name: 8-(4-nitrophenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide Openeye Name: 8-(4-nitrophenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide CAS Name: 1-methyl-3-pyridin-1-iumcarboxylic acid 8-(4-nitrophenoxy)octyl ester iodide IUPAC Name: 8-(4-nitrophenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide Traditional Name: 1-methylpyridin-1-ium-3-carboxylic acid 8-(4-nitrophenoxy)octyl ester iodide Formula: C21H27IN2O5 MolecularWeight: 514.35395

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27N2O5.HI/c1-22-14-8-9-18(17-22)21(24)28-16-7-5-3-2-4-6-15-27-20-12-10-19(11-13-20)23(25)26;/h8-14,17H,2-7,15-16H2,1H3;1H/q+1;/p-1