(phenylmethyl) (2S)-2-(phenylmethoxycarbonylamino)-6-pyridazin-1-ium-1-yl-hexanoate iodide

Systemtic Name: (phenylmethyl) (2S)-2-(phenylmethoxycarbonylamino)-6-pyridazin-1-ium-1-yl-hexanoate iodide Openeye Name: benzyl (2S)-2-(benzyloxycarbonylamino)-6-pyridazin-1-ium-1-yl-hexanoate iodide CAS Name: (2S)-2-(phenylmethoxycarbonylamino)-6-(1-pyridazin-1-iumyl)hexanoic acid (phenylmethyl) ester iodide IUPAC Name: benzyl (2S)-2-(phenylmethoxycarbonylamino)-6-pyridazin-1-ium-1-ylhexanoate iodide Traditional Name: (2S)-2-(benzyloxycarbonylamino)-6-pyridazin-1-ium-1-yl-hexanoic acid benzyl ester iodide Formula: C25H28IN3O4 MolecularWeight: 561.41199

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)C(CCCC[N+]2=CC=CC=N2)NC(=O)OCC3=CC=CC=C3.[I-]

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)[C@H](CCCC[N+]2=CC=CC=N2)NC(=O)OCC3=CC=CC=C3.[I-]

InChI

InChI=1S/C25H27N3O4.HI/c29-24(31-19-21-11-3-1-4-12-21)23(15-7-9-17-28-18-10-8-16-26-28)27-25(30)32-20-22-13-5-2-6-14-22;/h1-6,8,10-14,16,18,23H,7,9,15,17,19-20H2;1H/t23-;/m0./s1