(5-nitro-1-benzothiophen-2-yl)-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]methanone

Systemtic Name: (5-nitro-1-benzothiophen-2-yl)-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]methanone Openeye Name: (5-nitrobenzothiophen-2-yl)-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]methanone CAS Name: (5-nitro-1-benzothiophen-2-yl)-[4-(2-phenoxyethyl)-1-piperazin-4-iumyl]methanone IUPAC Name: (5-nitro-1-benzothiophen-2-yl)-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]methanone Traditional Name: (5-nitrobenzothiophen-2-yl)-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]methanone Formula: C21H22N3O4S+ MolecularWeight: 412.48208

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCOC2=CC=CC=C2)C(=O)C3=CC4=C(S3)C=CC(=C4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CCOC2=CC=CC=C2)C(=O)C3=CC4=C(S3)C=CC(=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H21N3O4S/c25-21(20-15-16-14-17(24(26)27)6-7-19(16)29-20)23-10-8-22(9-11-23)12-13-28-18-4-2-1-3-5-18/h1-7,14-15H,8-13H2/p+1