4-(5-nitroindol-1-yl)butyl 1-methylpyridin-1-ium-3-carboxylate iodide

Systemtic Name: 4-(5-nitroindol-1-yl)butyl 1-methylpyridin-1-ium-3-carboxylate iodide Openeye Name: 4-(5-nitroindol-1-yl)butyl 1-methylpyridin-1-ium-3-carboxylate iodide CAS Name: 1-methyl-3-pyridin-1-iumcarboxylic acid 4-(5-nitro-1-indolyl)butyl ester iodide IUPAC Name: 4-(5-nitroindol-1-yl)butyl 1-methylpyridin-1-ium-3-carboxylate iodide Traditional Name: 1-methylpyridin-1-ium-3-carboxylic acid 4-(5-nitroindol-1-yl)butyl ester iodide Formula: C19H20IN3O4 MolecularWeight: 481.28427

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CC=CC(=C1)C(=O)OCCCCN2C=CC3=C2C=CC(=C3)[N+](=O)[O-].[I-]

Isomeric SMILES

C[N+]1=CC=CC(=C1)C(=O)OCCCCN2C=CC3=C2C=CC(=C3)[N+](=O)[O-].[I-]

InChI

InChI=1S/C19H20N3O4.HI/c1-20-9-4-5-16(14-20)19(23)26-12-3-2-10-21-11-8-15-13-17(22(24)25)6-7-18(15)21;/h4-9,11,13-14H,2-3,10,12H2,1H3;1H/q+1;/p-1