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

Systemtic Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2-bromanylphenoxy)propan-2-ol Openeye Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2-bromophenoxy)propan-2-ol CAS Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-3-(2-bromophenoxy)-2-propanol IUPAC Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2-bromophenoxy)propan-2-ol Traditional Name: (2S)-1-(2-bromophenoxy)-3-(4-piperonylpiperazin-4-ium-1-yl)propan-2-ol Formula: C21H26BrN2O4+ MolecularWeight: 450.34614

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)CC(COC4=CC=CC=C4Br)O

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C[C@@H](COC4=CC=CC=C4Br)O

InChI

InChI=1S/C21H25BrN2O4/c22-18-3-1-2-4-19(18)26-14-17(25)13-24-9-7-23(8-10-24)12-16-5-6-20-21(11-16)28-15-27-20/h1-6,11,17,25H,7-10,12-15H2/p+1/t17-/m0/s1