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

Systemtic Name: (2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(phenylmethyl)piperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-ium-1-yl)propanamide CAS Name: (2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(phenylmethyl)-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-ium-1-yl)propanamide Traditional Name: (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-ium-1-yl)propionamide Formula: C21H26N3O3+ MolecularWeight: 368.44944

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC2=C(C=C1)OCO2)[NH+]3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

C[C@@H](C(=O)NC1=CC2=C(C=C1)OCO2)[NH+]3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C21H25N3O3/c1-16(21(25)22-18-7-8-19-20(13-18)27-15-26-19)24-11-9-23(10-12-24)14-17-5-3-2-4-6-17/h2-8,13,16H,9-12,14-15H2,1H3,(H,22,25)/p+1/t16-/m0/s1