butyl-diethyl-[3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxy-2-oxidanyl-propyl]azanium iodide

Systemtic Name: butyl-diethyl-[3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxy-2-oxidanyl-propyl]azanium iodide Openeye Name: butyl-diethyl-[2-hydroxy-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxy-propyl]ammonium iodide CAS Name: butyl-diethyl-[2-hydroxy-3-[(E)-3-(3-nitrophenyl)-1-oxoprop-2-enoxy]propyl]ammonium iodide IUPAC Name: butyl-diethyl-[2-hydroxy-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxypropyl]azanium iodide Traditional Name: butyl-diethyl-[2-hydroxy-3-[(E)-3-(3-nitrophenyl)acryloyl]oxy-propyl]ammonium iodide Formula: C20H31IN2O5 MolecularWeight: 506.37501

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+](CC)(CC)CC(COC(=O)C=CC1=CC(=CC=C1)[N+](=O)[O-])O.[I-]

Isomeric SMILES

CCCC[N+](CC)(CC)CC(COC(=O)/C=C/C1=CC(=CC=C1)[N+](=O)[O-])O.[I-]

InChI

InChI=1S/C20H31N2O5.HI/c1-4-7-13-22(5-2,6-3)15-19(23)16-27-20(24)12-11-17-9-8-10-18(14-17)21(25)26;/h8-12,14,19,23H,4-7,13,15-16H2,1-3H3;1H/q+1;/p-1/b12-11+;