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

Systemtic Name: methyl 2-[5-bromanyl-6-oxidanylidene-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyridazin-1-yl]ethanoate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 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 methyl ester Formula: C18H22BrN4O3+ MolecularWeight: 422.29628

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H21BrN4O3/c1-26-16(24)13-23-18(25)17(19)15(11-20-23)22-9-7-21(8-10-22)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12-13H2,1H3/p+1