ethyl (2S)-2-(4-chlorophenyl)-2-[4-(6-oxidanylidene-1-propyl-pyridazin-3-yl)carbonylpiperazin-1-ium-1-yl]ethanoate

Systemtic Name: ethyl (2S)-2-(4-chlorophenyl)-2-[4-(6-oxidanylidene-1-propyl-pyridazin-3-yl)carbonylpiperazin-1-ium-1-yl]ethanoate Openeye Name: ethyl (2S)-2-(4-chlorophenyl)-2-[4-(6-oxo-1-propyl-pyridazine-3-carbonyl)piperazin-1-ium-1-yl]acetate CAS Name: (2S)-2-(4-chlorophenyl)-2-[4-[oxo-(6-oxo-1-propyl-3-pyridazinyl)methyl]-1-piperazin-1-iumyl]acetic acid ethyl ester IUPAC Name: ethyl (2S)-2-(4-chlorophenyl)-2-[4-(6-oxo-1-propylpyridazine-3-carbonyl)piperazin-1-ium-1-yl]acetate Traditional Name: (2S)-2-(4-chlorophenyl)-2-[4-(6-keto-1-propyl-pyridazine-3-carbonyl)piperazin-1-ium-1-yl]acetic acid ethyl ester Formula: C22H28ClN4O4+ MolecularWeight: 447.93512

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=O)C=CC(=N1)C(=O)N2CC[NH+](CC2)C(C3=CC=C(C=C3)Cl)C(=O)OCC

Isomeric SMILES

CCCN1C(=O)C=CC(=N1)C(=O)N2CC[NH+](CC2)[C@@H](C3=CC=C(C=C3)Cl)C(=O)OCC

InChI

InChI=1S/C22H27ClN4O4/c1-3-11-27-19(28)10-9-18(24-27)21(29)26-14-12-25(13-15-26)20(22(30)31-4-2)16-5-7-17(23)8-6-16/h5-10,20H,3-4,11-15H2,1-2H3/p+1/t20-/m0/s1