2-[(5S,7R)-3-oxidanyl-1-adamantyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethanone

Systemtic Name: 2-[(5S,7R)-3-oxidanyl-1-adamantyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethanone Openeye Name: 2-[(5S,7R)-3-hydroxy-1-adamantyl]-1-[4-[(4-isopropylphenyl)methyl]piperazin-4-ium-1-yl]ethanone CAS Name: 2-[(5S,7R)-3-hydroxy-1-adamantyl]-1-[4-[(4-propan-2-ylphenyl)methyl]-1-piperazin-4-iumyl]ethanone IUPAC Name: 2-[(5S,7R)-3-hydroxy-1-adamantyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethanone Traditional Name: 2-[(5S,7R)-3-hydroxy-1-adamantyl]-1-[4-(4-isopropylbenzyl)piperazin-4-ium-1-yl]ethanone Formula: C26H39N2O2+ MolecularWeight: 411.60006

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=C(C=C1)C[NH+]2CCN(CC2)C(=O)CC34CC5CC(C3)CC(C5)(C4)O

Isomeric SMILES

CC(C)C1=CC=C(C=C1)C[NH+]2CCN(CC2)C(=O)CC34C[C@H]5C[C@@H](C3)CC(C5)(C4)O

InChI

InChI=1S/C26H38N2O2/c1-19(2)23-5-3-20(4-6-23)17-27-7-9-28(10-8-27)24(29)16-25-12-21-11-22(13-25)15-26(30,14-21)18-25/h3-6,19,21-22,30H,7-18H2,1-2H3/p+1/t21-,22+,25?,26?