4-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-nitro-benzoate

Systemtic Name: 4-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-nitro-benzoate Openeye Name: 4-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-nitro-benzoate CAS Name: 4-[4-[(4-chlorophenyl)methyl]-1-piperazin-4-iumyl]-3-nitrobenzoate IUPAC Name: 4-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-nitrobenzoate Traditional Name: 4-[4-(4-chlorobenzyl)piperazin-4-ium-1-yl]-3-nitro-benzoate Formula: C18H18ClN3O4 MolecularWeight: 375.80622

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H18ClN3O4/c19-15-4-1-13(2-5-15)12-20-7-9-21(10-8-20)16-6-3-14(18(23)24)11-17(16)22(25)26/h1-6,11H,7-10,12H2,(H,23,24)