methyl 2-(4-cyclopentylpiperazin-4-ium-1-yl)-5-nitro-benzoate

Systemtic Name: methyl 2-(4-cyclopentylpiperazin-4-ium-1-yl)-5-nitro-benzoate Openeye Name: methyl 2-(4-cyclopentylpiperazin-4-ium-1-yl)-5-nitro-benzoate CAS Name: 2-(4-cyclopentyl-1-piperazin-4-iumyl)-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 2-(4-cyclopentylpiperazin-4-ium-1-yl)-5-nitrobenzoate Traditional Name: 2-(4-cyclopentylpiperazin-4-ium-1-yl)-5-nitro-benzoic acid methyl ester Formula: C17H24N3O4+ MolecularWeight: 334.39016

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CC[NH+](CC2)C3CCCC3

Isomeric SMILES

COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CC[NH+](CC2)C3CCCC3

InChI

InChI=1S/C17H23N3O4/c1-24-17(21)15-12-14(20(22)23)6-7-16(15)19-10-8-18(9-11-19)13-4-2-3-5-13/h6-7,12-13H,2-5,8-11H2,1H3/p+1