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

Systemtic Name: [(2R)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl] 4-(methylamino)-3-nitro-benzoate Openeye Name: [(1R)-2-(4-benzylpiperazin-4-ium-1-yl)-1-methyl-2-oxo-ethyl] 4-(methylamino)-3-nitro-benzoate CAS Name: 4-(methylamino)-3-nitrobenzoic acid [(2R)-1-oxo-1-[4-(phenylmethyl)-1-piperazin-4-iumyl]propan-2-yl] ester IUPAC Name: [(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate Traditional Name: 4-(methylamino)-3-nitro-benzoic acid [(1R)-2-(4-benzylpiperazin-4-ium-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C22H27N4O5+ MolecularWeight: 427.47358

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CC[NH+](CC1)CC2=CC=CC=C2)OC(=O)C3=CC(=C(C=C3)NC)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C(=O)N1CC[NH+](CC1)CC2=CC=CC=C2)OC(=O)C3=CC(=C(C=C3)NC)[N+](=O)[O-]

InChI

InChI=1S/C22H26N4O5/c1-16(31-22(28)18-8-9-19(23-2)20(14-18)26(29)30)21(27)25-12-10-24(11-13-25)15-17-6-4-3-5-7-17/h3-9,14,16,23H,10-13,15H2,1-2H3/p+1/t16-/m1/s1