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

Systemtic Name: (phenylmethyl) (2S)-2-(phenylmethoxycarbonylamino)-6-pyridin-1-ium-1-yl-hexanoate iodide Openeye Name: benzyl (2S)-2-(benzyloxycarbonylamino)-6-pyridin-1-ium-1-yl-hexanoate iodide CAS Name: (2S)-2-(phenylmethoxycarbonylamino)-6-(1-pyridin-1-iumyl)hexanoic acid (phenylmethyl) ester iodide IUPAC Name: benzyl (2S)-2-(phenylmethoxycarbonylamino)-6-pyridin-1-ium-1-ylhexanoate iodide Traditional Name: (2S)-2-(benzyloxycarbonylamino)-6-pyridin-1-ium-1-yl-hexanoic acid benzyl ester iodide Formula: C26H29IN2O4 MolecularWeight: 560.42393

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)C(CCCC[N+]2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3.[I-]

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)[C@H](CCCC[N+]2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3.[I-]

InChI

InChI=1S/C26H28N2O4.HI/c29-25(31-20-22-12-4-1-5-13-22)24(16-8-11-19-28-17-9-3-10-18-28)27-26(30)32-21-23-14-6-2-7-15-23;/h1-7,9-10,12-15,17-18,24H,8,11,16,19-21H2;1H/t24-;/m0./s1