[4-methyl-4-(2-oxidanyl-3-phenoxy-propyl)piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone iodide

Systemtic Name: [4-methyl-4-(2-oxidanyl-3-phenoxy-propyl)piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone iodide Openeye Name: [4-(2-hydroxy-3-phenoxy-propyl)-4-methyl-piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone iodide CAS Name: [4-(2-hydroxy-3-phenoxypropyl)-4-methyl-1-piperazin-4-iumyl]-(4-nitrophenyl)methanone iodide IUPAC Name: [4-(2-hydroxy-3-phenoxypropyl)-4-methylpiperazin-4-ium-1-yl]-(4-nitrophenyl)methanone iodide Traditional Name: [4-(2-hydroxy-3-phenoxy-propyl)-4-methyl-piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone iodide Formula: C21H26IN3O5 MolecularWeight: 527.35271

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCN(CC1)C(=O)C2=CC=C(C=C2)[N+](=O)[O-])CC(COC3=CC=CC=C3)O.[I-]

Isomeric SMILES

C[N+]1(CCN(CC1)C(=O)C2=CC=C(C=C2)[N+](=O)[O-])CC(COC3=CC=CC=C3)O.[I-]

InChI

InChI=1S/C21H26N3O5.HI/c1-24(15-19(25)16-29-20-5-3-2-4-6-20)13-11-22(12-14-24)21(26)17-7-9-18(10-8-17)23(27)28;/h2-10,19,25H,11-16H2,1H3;1H/q+1;/p-1