(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-bromanylphenoxy)propan-1-one

Systemtic Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-bromanylphenoxy)propan-1-one Openeye Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-bromophenoxy)propan-1-one CAS Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-(4-bromophenoxy)-1-propanone IUPAC Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-bromophenoxy)propan-1-one Traditional Name: (2S)-2-(4-bromophenoxy)-1-(4-piperonylpiperazin-4-ium-1-yl)propan-1-one Formula: C21H24BrN2O4+ MolecularWeight: 448.33026

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3)OC4=CC=C(C=C4)Br

Isomeric SMILES

C[C@@H](C(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3)OC4=CC=C(C=C4)Br

InChI

InChI=1S/C21H23BrN2O4/c1-15(28-18-5-3-17(22)4-6-18)21(25)24-10-8-23(9-11-24)13-16-2-7-19-20(12-16)27-14-26-19/h2-7,12,15H,8-11,13-14H2,1H3/p+1/t15-/m0/s1