(2S)-1-[4-(1-benzothiophen-3-ylmethyl)piperazin-4-ium-1-yl]-3-(3-nitrophenoxy)propan-2-ol

Systemtic Name: (2S)-1-[4-(1-benzothiophen-3-ylmethyl)piperazin-4-ium-1-yl]-3-(3-nitrophenoxy)propan-2-ol Openeye Name: (2S)-1-[4-(benzothiophen-3-ylmethyl)piperazin-4-ium-1-yl]-3-(3-nitrophenoxy)propan-2-ol CAS Name: (2S)-1-[4-(1-benzothiophen-3-ylmethyl)-1-piperazin-4-iumyl]-3-(3-nitrophenoxy)-2-propanol IUPAC Name: (2S)-1-[4-(1-benzothiophen-3-ylmethyl)piperazin-4-ium-1-yl]-3-(3-nitrophenoxy)propan-2-ol Traditional Name: (2S)-1-[4-(benzothiophen-3-ylmethyl)piperazin-4-ium-1-yl]-3-(3-nitrophenoxy)propan-2-ol Formula: C22H26N3O4S+ MolecularWeight: 428.52454

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CSC3=CC=CC=C32)CC(COC4=CC=CC(=C4)[N+](=O)[O-])O

Isomeric SMILES

C1CN(CC[NH+]1CC2=CSC3=CC=CC=C32)C[C@@H](COC4=CC=CC(=C4)[N+](=O)[O-])O

InChI

InChI=1S/C22H25N3O4S/c26-19(15-29-20-5-3-4-18(12-20)25(27)28)14-24-10-8-23(9-11-24)13-17-16-30-22-7-2-1-6-21(17)22/h1-7,12,16,19,26H,8-11,13-15H2/p+1/t19-/m0/s1