[2-(1-benzofuran-7-yl)-3-nitro-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]-trimethyl-azanium iodide

Systemtic Name: [2-(1-benzofuran-7-yl)-3-nitro-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]-trimethyl-azanium iodide Openeye Name: [1-(benzofuran-7-yl)-1-carboxy-2-nitro-3-phenyl-propyl]-trimethyl-ammonium iodide CAS Name: [2-(7-benzofuranyl)-1-hydroxy-3-nitro-1-oxo-4-phenylbutan-2-yl]-trimethylammonium iodide IUPAC Name: [2-(1-benzofuran-7-yl)-1-hydroxy-3-nitro-1-oxo-4-phenylbutan-2-yl]-trimethylazanium iodide Traditional Name: [1-(benzofuran-7-yl)-1-carboxy-2-nitro-3-phenyl-propyl]-trimethyl-ammonium iodide Formula: C21H23IN2O5 MolecularWeight: 510.32219

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(C)C(C1=CC=CC2=C1OC=C2)(C(CC3=CC=CC=C3)[N+](=O)[O-])C(=O)O.[I-]

Isomeric SMILES

C[N+](C)(C)C(C1=CC=CC2=C1OC=C2)(C(CC3=CC=CC=C3)[N+](=O)[O-])C(=O)O.[I-]

InChI

InChI=1S/C21H22N2O5.HI/c1-23(2,3)21(20(24)25,17-11-7-10-16-12-13-28-19(16)17)18(22(26)27)14-15-8-5-4-6-9-15;/h4-13,18H,14H2,1-3H3;1H