1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(4-bromanyl-5-methyl-3-nitro-pyrazol-1-yl)ethanone

Systemtic Name: 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(4-bromanyl-5-methyl-3-nitro-pyrazol-1-yl)ethanone Openeye Name: 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(4-bromo-5-methyl-3-nitro-pyrazol-1-yl)ethanone CAS Name: 1-[4-(1-adamantyl)-1-piperazin-4-iumyl]-2-(4-bromo-5-methyl-3-nitro-1-pyrazolyl)ethanone IUPAC Name: 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone Traditional Name: 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(4-bromo-5-methyl-3-nitro-pyrazol-1-yl)ethanone Formula: C20H29BrN5O3+ MolecularWeight: 467.37996

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1CC(=O)N2CC[NH+](CC2)C34CC5CC(C3)CC(C5)C4)[N+](=O)[O-])Br

Isomeric SMILES

CC1=C(C(=NN1CC(=O)N2CC[NH+](CC2)C34CC5CC(C3)CC(C5)C4)[N+](=O)[O-])Br

InChI

InChI=1S/C20H28BrN5O3/c1-13-18(21)19(26(28)29)22-25(13)12-17(27)23-2-4-24(5-3-23)20-9-14-6-15(10-20)8-16(7-14)11-20/h14-16H,2-12H2,1H3/p+1