2-nitro-4-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]phenolate

Systemtic Name: 2-nitro-4-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]phenolate Openeye Name: 4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-2-nitro-phenolate CAS Name: 2-nitro-4-[[4-(phenylmethyl)-1-piperazin-1-iumyl]methyl]phenolate IUPAC Name: 4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-2-nitrophenolate Traditional Name: 4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-2-nitro-phenolate Formula: C18H21N3O3 MolecularWeight: 327.37764

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC(=C(C=C2)[O-])[N+](=O)[O-])CC3=CC=CC=C3

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC(=C(C=C2)[O-])[N+](=O)[O-])CC3=CC=CC=C3

InChI

InChI=1S/C18H21N3O3/c22-18-7-6-16(12-17(18)21(23)24)14-20-10-8-19(9-11-20)13-15-4-2-1-3-5-15/h1-7,12,22H,8-11,13-14H2