N-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-oxidanylidene-propan-2-yl]adamantane-1-carboxamide

Systemtic Name: N-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-oxidanylidene-propan-2-yl]adamantane-1-carboxamide Openeye Name: N-[(1S)-1-methyl-2-[4-(o-tolylmethyl)piperazin-4-ium-1-yl]-2-oxo-ethyl]adamantane-1-carboxamide CAS Name: N-[(2S)-1-[4-[(2-methylphenyl)methyl]-1-piperazin-4-iumyl]-1-oxopropan-2-yl]-1-adamantanecarboxamide IUPAC Name: N-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]adamantane-1-carboxamide Traditional Name: N-[(1S)-2-keto-1-methyl-2-[4-(2-methylbenzyl)piperazin-4-ium-1-yl]ethyl]adamantane-1-carboxamide Formula: C26H38N3O2+ MolecularWeight: 424.59882

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=O)C(C)NC(=O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=O)[C@H](C)NC(=O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C26H37N3O2/c1-18-5-3-4-6-23(18)17-28-7-9-29(10-8-28)24(30)19(2)27-25(31)26-14-20-11-21(15-26)13-22(12-20)16-26/h3-6,19-22H,7-17H2,1-2H3,(H,27,31)/p+1/t19-,20?,21?,22?,26?/m0/s1