(2S)-2-[4-(1-benzothiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide

Systemtic Name: (2S)-2-[4-(1-benzothiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide Openeye Name: (2S)-2-[4-(benzothiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide CAS Name: (2S)-2-[4-(1-benzothiophen-3-ylmethyl)-1-piperazine-1,4-diiumyl]-N-(2-nitrophenyl)propanamide IUPAC Name: (2S)-2-[4-(1-benzothiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide Traditional Name: (2S)-2-[4-(benzothiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propionamide Formula: C22H26N4O3S+2 MolecularWeight: 426.53184

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=CC=C1[N+](=O)[O-])[NH+]2CC[NH+](CC2)CC3=CSC4=CC=CC=C43

Isomeric SMILES

C[C@@H](C(=O)NC1=CC=CC=C1[N+](=O)[O-])[NH+]2CC[NH+](CC2)CC3=CSC4=CC=CC=C43

InChI

InChI=1S/C22H24N4O3S/c1-16(22(27)23-19-7-3-4-8-20(19)26(28)29)25-12-10-24(11-13-25)14-17-15-30-21-9-5-2-6-18(17)21/h2-9,15-16H,10-14H2,1H3,(H,23,27)/p+2/t16-/m0/s1