ethyl 4-[4-[2-(6-oxidanylidene-3-phenyl-pyridazin-1-yl)ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: ethyl 4-[4-[2-(6-oxidanylidene-3-phenyl-pyridazin-1-yl)ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[4-[2-(6-oxo-3-phenyl-pyridazin-1-yl)ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[2-(6-oxo-3-phenyl-1-pyridazinyl)ethyl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-[2-(6-keto-3-phenyl-pyridazin-1-yl)ethyl]piperazin-4-ium-1-yl]sulfonylbenzoic acid ethyl ester Formula: C25H29N4O5S+ MolecularWeight: 497.58656

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CCN3C(=O)C=CC(=N3)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CCN3C(=O)C=CC(=N3)C4=CC=CC=C4

InChI

InChI=1S/C25H28N4O5S/c1-2-34-25(31)21-8-10-22(11-9-21)35(32,33)28-17-14-27(15-18-28)16-19-29-24(30)13-12-23(26-29)20-6-4-3-5-7-20/h3-13H,2,14-19H2,1H3/p+1