(6R)-4-(1,3-benzodioxol-4-ylmethyl)-1-phenethyl-6-(pyridin-4-ylmethoxy)-1,4-diazepan-4-ium-2-one

Systemtic Name: (6R)-4-(1,3-benzodioxol-4-ylmethyl)-1-phenethyl-6-(pyridin-4-ylmethoxy)-1,4-diazepan-4-ium-2-one Openeye Name: (6R)-4-(1,3-benzodioxol-4-ylmethyl)-1-phenethyl-6-(4-pyridylmethoxy)-1,4-diazepan-4-ium-2-one CAS Name: (6R)-4-(1,3-benzodioxol-4-ylmethyl)-1-phenethyl-6-(pyridin-4-ylmethoxy)-1,4-diazepan-4-ium-2-one IUPAC Name: (6R)-4-(1,3-benzodioxol-4-ylmethyl)-1-phenethyl-6-(pyridin-4-ylmethoxy)-1,4-diazepan-4-ium-2-one Traditional Name: (6R)-4-(1,3-benzodioxol-4-ylmethyl)-1-phenethyl-6-(4-pyridylmethoxy)-1,4-diazepan-4-ium-2-one Formula: C27H30N3O4+ MolecularWeight: 460.5448

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Descriptors Computed from Structure

Canonical SMILES:

C1C(CN(C(=O)C[NH+]1CC2=C3C(=CC=C2)OCO3)CCC4=CC=CC=C4)OCC5=CC=NC=C5

Isomeric SMILES

C1[C@@H](CN(C(=O)C[NH+]1CC2=C3C(=CC=C2)OCO3)CCC4=CC=CC=C4)OCC5=CC=NC=C5

InChI

InChI=1S/C27H29N3O4/c31-26-18-29(15-23-7-4-8-25-27(23)34-20-33-25)16-24(32-19-22-9-12-28-13-10-22)17-30(26)14-11-21-5-2-1-3-6-21/h1-10,12-13,24H,11,14-20H2/p+1/t24-/m0/s1