ethyl 2-[5-bromanyl-6-oxidanylidene-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyridazin-1-yl]ethanoate

Systemtic Name: ethyl 2-[5-bromanyl-6-oxidanylidene-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyridazin-1-yl]ethanoate Openeye Name: ethyl 2-[4-(4-benzylpiperazin-4-ium-1-yl)-5-bromo-6-oxo-pyridazin-1-yl]acetate CAS Name: 2-[5-bromo-6-oxo-4-[4-(phenylmethyl)-1-piperazin-4-iumyl]-1-pyridazinyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[4-(4-benzylpiperazin-4-ium-1-yl)-5-bromo-6-oxopyridazin-1-yl]acetate Traditional Name: 2-[4-(4-benzylpiperazin-4-ium-1-yl)-5-bromo-6-keto-pyridazin-1-yl]acetic acid ethyl ester Formula: C19H24BrN4O3+ MolecularWeight: 436.32286

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CN1C(=O)C(=C(C=N1)N2CC[NH+](CC2)CC3=CC=CC=C3)Br

Isomeric SMILES

CCOC(=O)CN1C(=O)C(=C(C=N1)N2CC[NH+](CC2)CC3=CC=CC=C3)Br

InChI

InChI=1S/C19H23BrN4O3/c1-2-27-17(25)14-24-19(26)18(20)16(12-21-24)23-10-8-22(9-11-23)13-15-6-4-3-5-7-15/h3-7,12H,2,8-11,13-14H2,1H3/p+1