(6R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-phenethyl-6-(pyridin-4-ylmethoxy)-1,4-diazepan-4-ium-2-one

Systemtic Name: (6R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-phenethyl-6-(pyridin-4-ylmethoxy)-1,4-diazepan-4-ium-2-one Openeye Name: (6R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-phenethyl-6-(4-pyridylmethoxy)-1,4-diazepan-4-ium-2-one CAS Name: (6R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-phenethyl-6-(pyridin-4-ylmethoxy)-1,4-diazepan-4-ium-2-one IUPAC Name: (6R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-phenethyl-6-(pyridin-4-ylmethoxy)-1,4-diazepan-4-ium-2-one Traditional Name: (6R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-phenethyl-6-(4-pyridylmethoxy)-1,4-diazepan-4-ium-2-one Formula: C28H32N3O5+ MolecularWeight: 490.57078

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC2=C1OCO2)C[NH+]3CC(CN(C(=O)C3)CCC4=CC=CC=C4)OCC5=CC=NC=C5

Isomeric SMILES

COC1=CC(=CC2=C1OCO2)C[NH+]3C[C@@H](CN(C(=O)C3)CCC4=CC=CC=C4)OCC5=CC=NC=C5

InChI

InChI=1S/C28H31N3O5/c1-33-25-13-23(14-26-28(25)36-20-35-26)15-30-16-24(34-19-22-7-10-29-11-8-22)17-31(27(32)18-30)12-9-21-5-3-2-4-6-21/h2-8,10-11,13-14,24H,9,12,15-20H2,1H3/p+1/t24-/m0/s1