(phenylmethyl) (2S)-2-(phenylmethoxycarbonylamino)-5-pyridazin-1-ium-1-yl-pentanoate iodide

Systemtic Name: (phenylmethyl) (2S)-2-(phenylmethoxycarbonylamino)-5-pyridazin-1-ium-1-yl-pentanoate iodide Openeye Name: benzyl (2S)-2-(benzyloxycarbonylamino)-5-pyridazin-1-ium-1-yl-pentanoate iodide CAS Name: (2S)-2-(phenylmethoxycarbonylamino)-5-(1-pyridazin-1-iumyl)pentanoic acid (phenylmethyl) ester iodide IUPAC Name: benzyl (2S)-2-(phenylmethoxycarbonylamino)-5-pyridazin-1-ium-1-ylpentanoate iodide Traditional Name: (2S)-2-(benzyloxycarbonylamino)-5-pyridazin-1-ium-1-yl-valeric acid benzyl ester iodide Formula: C24H26IN3O4 MolecularWeight: 547.38541

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H25N3O4.HI/c28-23(30-18-20-10-3-1-4-11-20)22(14-9-17-27-16-8-7-15-25-27)26-24(29)31-19-21-12-5-2-6-13-21;/h1-8,10-13,15-16,22H,9,14,17-19H2;1H/t22-;/m0./s1