2-[[1-[(2S)-2-oxidanyl-3-phenylmethoxy-propyl]piperidin-1-ium-4-yl]methyl]benzo[de]isoquinoline-1,3-dione

Systemtic Name: 2-[[1-[(2S)-2-oxidanyl-3-phenylmethoxy-propyl]piperidin-1-ium-4-yl]methyl]benzo[de]isoquinoline-1,3-dione Openeye Name: 2-[[1-[(2S)-3-benzyloxy-2-hydroxy-propyl]piperidin-1-ium-4-yl]methyl]benzo[de]isoquinoline-1,3-dione CAS Name: 2-[[1-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-4-piperidin-1-iumyl]methyl]benzo[de]isoquinoline-1,3-dione IUPAC Name: 2-[[1-[(2S)-2-hydroxy-3-phenylmethoxypropyl]piperidin-1-ium-4-yl]methyl]benzo[de]isoquinoline-1,3-dione Traditional Name: 2-[[1-[(2S)-3-benzoxy-2-hydroxy-propyl]piperidin-1-ium-4-yl]methyl]benzo[de]isoquinoline-1,3-quinone Formula: C28H31N2O4+ MolecularWeight: 459.55674

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCC1CN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O)CC(COCC5=CC=CC=C5)O

Isomeric SMILES

C1C[NH+](CCC1CN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O)C[C@@H](COCC5=CC=CC=C5)O

InChI

InChI=1S/C28H30N2O4/c31-23(19-34-18-21-6-2-1-3-7-21)17-29-14-12-20(13-15-29)16-30-27(32)24-10-4-8-22-9-5-11-25(26(22)24)28(30)33/h1-11,20,23,31H,12-19H2/p+1/t23-/m0/s1