methyl 3-nitro-5-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]carbonyl-benzoate

Systemtic Name: methyl 3-nitro-5-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]carbonyl-benzoate Openeye Name: methyl 3-nitro-5-[4-(2-phenoxyethyl)piperazin-4-ium-1-carbonyl]benzoate CAS Name: 3-nitro-5-[oxo-[4-(2-phenoxyethyl)-1-piperazin-4-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-nitro-5-[4-(2-phenoxyethyl)piperazin-4-ium-1-carbonyl]benzoate Traditional Name: 3-nitro-5-[4-(2-phenoxyethyl)piperazin-4-ium-1-carbonyl]benzoic acid methyl ester Formula: C21H24N3O6+ MolecularWeight: 414.43176

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)C(=O)N2CC[NH+](CC2)CCOC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)C(=O)N2CC[NH+](CC2)CCOC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O6/c1-29-21(26)17-13-16(14-18(15-17)24(27)28)20(25)23-9-7-22(8-10-23)11-12-30-19-5-3-2-4-6-19/h2-6,13-15H,7-12H2,1H3/p+1