(4-nitrophenyl)-[4-(phenylmethyl)piperazin-4-ium-1-yl]methanethione

Systemtic Name: (4-nitrophenyl)-[4-(phenylmethyl)piperazin-4-ium-1-yl]methanethione Openeye Name: (4-benzylpiperazin-4-ium-1-yl)-(4-nitrophenyl)methanethione CAS Name: (4-nitrophenyl)-[4-(phenylmethyl)-1-piperazin-4-iumyl]methanethione IUPAC Name: (4-benzylpiperazin-4-ium-1-yl)-(4-nitrophenyl)methanethione Traditional Name: (4-benzylpiperazin-4-ium-1-yl)-(4-nitrophenyl)methanethione Formula: C18H20N3O2S+ MolecularWeight: 342.4353

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H19N3O2S/c22-21(23)17-8-6-16(7-9-17)18(24)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15/h1-9H,10-14H2/p+1