1-[[4-(4-chlorophenyl)sulfanyl-3-nitro-phenyl]methyl]-4-methyl-piperazin-4-ium

Systemtic Name: 1-[[4-(4-chlorophenyl)sulfanyl-3-nitro-phenyl]methyl]-4-methyl-piperazin-4-ium Openeye Name: 1-[[4-(4-chlorophenyl)sulfanyl-3-nitro-phenyl]methyl]-4-methyl-piperazin-4-ium CAS Name: 1-[[4-[(4-chlorophenyl)thio]-3-nitrophenyl]methyl]-4-methylpiperazin-4-ium IUPAC Name: 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-methylpiperazin-4-ium Traditional Name: 1-[4-[(4-chlorophenyl)thio]-3-nitro-benzyl]-4-methyl-piperazin-4-ium Formula: C18H21ClN3O2S+ MolecularWeight: 378.89624

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)CC2=CC(=C(C=C2)SC3=CC=C(C=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCN(CC1)CC2=CC(=C(C=C2)SC3=CC=C(C=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C18H20ClN3O2S/c1-20-8-10-21(11-9-20)13-14-2-7-18(17(12-14)22(23)24)25-16-5-3-15(19)4-6-16/h2-7,12H,8-11,13H2,1H3/p+1