methyl 3-nitro-5-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonyl-benzoate

Systemtic Name: methyl 3-nitro-5-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonyl-benzoate Openeye Name: methyl 3-(4-benzylpiperazin-4-ium-1-carbonyl)-5-nitro-benzoate CAS Name: 3-nitro-5-[oxo-[4-(phenylmethyl)-1-piperazin-4-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-(4-benzylpiperazin-4-ium-1-carbonyl)-5-nitrobenzoate Traditional Name: 3-(4-benzylpiperazin-4-ium-1-carbonyl)-5-nitro-benzoic acid methyl ester Formula: C20H22N3O5+ MolecularWeight: 384.40578

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21N3O5/c1-28-20(25)17-11-16(12-18(13-17)23(26)27)19(24)22-9-7-21(8-10-22)14-15-5-3-2-4-6-15/h2-6,11-13H,7-10,14H2,1H3/p+1