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

Systemtic Name: (5-nitro-1-benzothiophen-2-yl)-[4-(phenylmethyl)piperazin-4-ium-1-yl]methanone Openeye Name: (4-benzylpiperazin-4-ium-1-yl)-(5-nitrobenzothiophen-2-yl)methanone CAS Name: (5-nitro-1-benzothiophen-2-yl)-[4-(phenylmethyl)-1-piperazin-4-iumyl]methanone IUPAC Name: (4-benzylpiperazin-4-ium-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone Traditional Name: (4-benzylpiperazin-4-ium-1-yl)-(5-nitrobenzothiophen-2-yl)methanone Formula: C20H20N3O3S+ MolecularWeight: 382.4561

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)C3=CC4=C(S3)C=CC(=C4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)C3=CC4=C(S3)C=CC(=C4)[N+](=O)[O-]

InChI

InChI=1S/C20H19N3O3S/c24-20(19-13-16-12-17(23(25)26)6-7-18(16)27-19)22-10-8-21(9-11-22)14-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2/p+1