[4-(1-adamantyl)piperazin-4-ium-1-yl]-(4-methyl-3-nitro-phenyl)methanone

Systemtic Name: [4-(1-adamantyl)piperazin-4-ium-1-yl]-(4-methyl-3-nitro-phenyl)methanone Openeye Name: [4-(1-adamantyl)piperazin-4-ium-1-yl]-(4-methyl-3-nitro-phenyl)methanone CAS Name: [4-(1-adamantyl)-1-piperazin-4-iumyl]-(4-methyl-3-nitrophenyl)methanone IUPAC Name: [4-(1-adamantyl)piperazin-4-ium-1-yl]-(4-methyl-3-nitrophenyl)methanone Traditional Name: [4-(1-adamantyl)piperazin-4-ium-1-yl]-(4-methyl-3-nitro-phenyl)methanone Formula: C22H30N3O3+ MolecularWeight: 384.4919

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)N2CC[NH+](CC2)C34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)N2CC[NH+](CC2)C34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]

InChI

InChI=1S/C22H29N3O3/c1-15-2-3-19(11-20(15)25(27)28)21(26)23-4-6-24(7-5-23)22-12-16-8-17(13-22)10-18(9-16)14-22/h2-3,11,16-18H,4-10,12-14H2,1H3/p+1