[(2S)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl] 3-methyl-4-nitro-benzoate

Systemtic Name: [(2S)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl] 3-methyl-4-nitro-benzoate Openeye Name: [(1S)-2-(4-benzylpiperazin-4-ium-1-yl)-1-methyl-2-oxo-ethyl] 3-methyl-4-nitro-benzoate CAS Name: 3-methyl-4-nitrobenzoic acid [(2S)-1-oxo-1-[4-(phenylmethyl)-1-piperazin-4-iumyl]propan-2-yl] ester IUPAC Name: [(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate Traditional Name: 3-methyl-4-nitro-benzoic acid [(1S)-2-(4-benzylpiperazin-4-ium-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C22H26N3O5+ MolecularWeight: 412.45894

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)OC(C)C(=O)N2CC[NH+](CC2)CC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)O[C@@H](C)C(=O)N2CC[NH+](CC2)CC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H25N3O5/c1-16-14-19(8-9-20(16)25(28)29)22(27)30-17(2)21(26)24-12-10-23(11-13-24)15-18-6-4-3-5-7-18/h3-9,14,17H,10-13,15H2,1-2H3/p+1/t17-/m0/s1