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

Systemtic Name: (phenylmethyl) (2S)-2-(phenylmethoxycarbonylamino)-6-pyridazin-1-ium-1-yl-hexanoate Openeye Name: benzyl (2S)-2-(benzyloxycarbonylamino)-6-pyridazin-1-ium-1-yl-hexanoate CAS Name: (2S)-2-(phenylmethoxycarbonylamino)-6-(1-pyridazin-1-iumyl)hexanoic acid (phenylmethyl) ester IUPAC Name: benzyl (2S)-2-(phenylmethoxycarbonylamino)-6-pyridazin-1-ium-1-ylhexanoate Traditional Name: (2S)-2-(benzyloxycarbonylamino)-6-pyridazin-1-ium-1-yl-hexanoic acid benzyl ester Formula: C25H28N3O4+ MolecularWeight: 434.50752

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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

Isomeric SMILES

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

InChI

InChI=1S/C25H27N3O4/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/p+1/t23-/m0/s1