(2S)-N-(1-adamantylcarbamoyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]propanamide

Systemtic Name: (2S)-N-(1-adamantylcarbamoyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-N-(1-adamantylcarbamoyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]propanamide CAS Name: (2S)-N-[(1-adamantylamino)-oxomethyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-N-(1-adamantylcarbamoyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]propanamide Traditional Name: (2S)-N-(1-adamantylcarbamoyl)-2-(4-piperonylpiperazin-1-ium-1-yl)propionamide Formula: C26H37N4O4+ MolecularWeight: 469.59638

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(=O)NC12CC3CC(C1)CC(C3)C2)[NH+]4CCN(CC4)CC5=CC6=C(C=C5)OCO6

Isomeric SMILES

C[C@@H](C(=O)NC(=O)NC12CC3CC(C1)CC(C3)C2)[NH+]4CCN(CC4)CC5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C26H36N4O4/c1-17(24(31)27-25(32)28-26-12-19-8-20(13-26)10-21(9-19)14-26)30-6-4-29(5-7-30)15-18-2-3-22-23(11-18)34-16-33-22/h2-3,11,17,19-21H,4-10,12-16H2,1H3,(H2,27,28,31,32)/p+1/t17-,19?,20?,21?,26?/m0/s1