2-[[2-[4-(1-adamantylcarbonyl)piperazin-1-ium-1-yl]ethylamino]methylidene]-5,5-dimethyl-cyclohexane-1,3-dione

Systemtic Name: 2-[[2-[4-(1-adamantylcarbonyl)piperazin-1-ium-1-yl]ethylamino]methylidene]-5,5-dimethyl-cyclohexane-1,3-dione Openeye Name: 2-[[2-[4-(adamantane-1-carbonyl)piperazin-1-ium-1-yl]ethylamino]methylene]-5,5-dimethyl-cyclohexane-1,3-dione CAS Name: 2-[[2-[4-[1-adamantyl(oxo)methyl]-1-piperazin-1-iumyl]ethylamino]methylidene]-5,5-dimethylcyclohexane-1,3-dione IUPAC Name: 2-[[2-[4-(adamantane-1-carbonyl)piperazin-1-ium-1-yl]ethylamino]methylidene]-5,5-dimethylcyclohexane-1,3-dione Traditional Name: 2-[[2-[4-(adamantane-1-carbonyl)piperazin-1-ium-1-yl]ethylamino]methylene]-5,5-dimethyl-cyclohexane-1,3-quinone Formula: C26H40N3O3+ MolecularWeight: 442.6141

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(=O)C(=CNCC[NH+]2CCN(CC2)C(=O)C34CC5CC(C3)CC(C5)C4)C(=O)C1)C

Isomeric SMILES

CC1(CC(=O)C(=CNCC[NH+]2CCN(CC2)C(=O)C34CC5CC(C3)CC(C5)C4)C(=O)C1)C

InChI

InChI=1S/C26H39N3O3/c1-25(2)15-22(30)21(23(31)16-25)17-27-3-4-28-5-7-29(8-6-28)24(32)26-12-18-9-19(13-26)11-20(10-18)14-26/h17-20,27H,3-16H2,1-2H3/p+1