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

Systemtic Name: 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)ethanone Openeye Name: 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)ethanone CAS Name: 1-[4-(1-adamantyl)-1-piperazin-4-iumyl]-2-(3,5-dimethyl-4-nitro-1-pyrazolyl)ethanone IUPAC Name: 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone Traditional Name: 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)ethanone Formula: C21H32N5O3+ MolecularWeight: 402.51048

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H31N5O3/c1-14-20(26(28)29)15(2)25(22-14)13-19(27)23-3-5-24(6-4-23)21-10-16-7-17(11-21)9-18(8-16)12-21/h16-18H,3-13H2,1-2H3/p+1