ethyl 3-[1-[(5-bromanyl-2-phenylmethoxy-phenyl)methyl]pyridazin-1-ium-3-yl]-2-(ethylamino)-3-oxidanylidene-propanoate

Systemtic Name: ethyl 3-[1-[(5-bromanyl-2-phenylmethoxy-phenyl)methyl]pyridazin-1-ium-3-yl]-2-(ethylamino)-3-oxidanylidene-propanoate Openeye Name: ethyl 3-[1-[(2-benzyloxy-5-bromo-phenyl)methyl]pyridazin-1-ium-3-yl]-2-(ethylamino)-3-oxo-propanoate CAS Name: 3-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-pyridazin-1-iumyl]-2-(ethylamino)-3-oxopropanoic acid ethyl ester IUPAC Name: ethyl 3-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyridazin-1-ium-3-yl]-2-(ethylamino)-3-oxopropanoate Traditional Name: 3-[1-(2-benzoxy-5-bromo-benzyl)pyridazin-1-ium-3-yl]-2-(ethylamino)-3-keto-propionic acid ethyl ester Formula: C25H27BrN3O4+ MolecularWeight: 513.40358

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Descriptors Computed from Structure

Canonical SMILES:

CCNC(C(=O)C1=N[N+](=CC=C1)CC2=C(C=CC(=C2)Br)OCC3=CC=CC=C3)C(=O)OCC

Isomeric SMILES

CCNC(C(=O)C1=N[N+](=CC=C1)CC2=C(C=CC(=C2)Br)OCC3=CC=CC=C3)C(=O)OCC

InChI

InChI=1S/C25H27BrN3O4/c1-3-27-23(25(31)32-4-2)24(30)21-11-8-14-29(28-21)16-19-15-20(26)12-13-22(19)33-17-18-9-6-5-7-10-18/h5-15,23,27H,3-4,16-17H2,1-2H3/q+1