1-[[(2S)-6-bromanyl-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-4-(pyridin-2-ylmethyl)piperazin-4-ium

Systemtic Name: 1-[[(2S)-6-bromanyl-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-4-(pyridin-2-ylmethyl)piperazin-4-ium Openeye Name: 1-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-4-(2-pyridylmethyl)piperazin-4-ium CAS Name: 1-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-4-(2-pyridinylmethyl)piperazin-4-ium IUPAC Name: 1-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-4-(pyridin-2-ylmethyl)piperazin-4-ium Traditional Name: 1-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-4-(2-pyridylmethyl)piperazin-4-ium Formula: C25H27BrN3O2+ MolecularWeight: 481.40478

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=N2)CC3=C4C(=CC(=C3)Br)COC(O4)C5=CC=CC=C5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=N2)CC3=C4C(=CC(=C3)Br)CO[C@@H](O4)C5=CC=CC=C5

InChI

InChI=1S/C25H26BrN3O2/c26-22-14-20(16-28-10-12-29(13-11-28)17-23-8-4-5-9-27-23)24-21(15-22)18-30-25(31-24)19-6-2-1-3-7-19/h1-9,14-15,25H,10-13,16-18H2/p+1/t25-/m0/s1