(E)-4-[1-[(5S)-6-oxidanyl-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]-4-pentyl-pyridin-1-ium-2-yl]but-2-enoate

Systemtic Name: (E)-4-[1-[(5S)-6-oxidanyl-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]-4-pentyl-pyridin-1-ium-2-yl]but-2-enoate Openeye Name: (E)-4-[1-[(5S)-5-(benzyloxycarbonylamino)-6-hydroxy-6-oxo-hexyl]-4-pentyl-pyridin-1-ium-2-yl]but-2-enoate CAS Name: (E)-4-[1-[(5S)-6-hydroxy-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]-4-pentyl-2-pyridin-1-iumyl]-2-butenoate IUPAC Name: (E)-4-[1-[(5S)-6-hydroxy-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]-4-pentylpyridin-1-ium-2-yl]but-2-enoate Traditional Name: (E)-4-[4-amyl-1-[(5S)-5-(benzyloxycarbonylamino)-6-hydroxy-6-keto-hexyl]pyridin-1-ium-2-yl]but-2-enoate Formula: C28H36N2O6 MolecularWeight: 496.59524

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=CC(=[N+](C=C1)CCCCC(C(=O)O)NC(=O)OCC2=CC=CC=C2)CC=CC(=O)[O-]

Isomeric SMILES

CCCCCC1=CC(=[N+](C=C1)CCCC[C@@H](C(=O)O)NC(=O)OCC2=CC=CC=C2)C/C=C/C(=O)[O-]

InChI

InChI=1S/C28H36N2O6/c1-2-3-5-11-22-17-19-30(24(20-22)14-10-16-26(31)32)18-9-8-15-25(27(33)34)29-28(35)36-21-23-12-6-4-7-13-23/h4,6-7,10,12-13,16-17,19-20,25H,2-3,5,8-9,11,14-15,18,21H2,1H3,(H2-,29,31,32,33,34,35)/b16-10+/t25-/m0/s1