2-[(1S,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-oxidanyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-1-pyrrolidin-1-yl-ethanone

Systemtic Name: 2-[(1S,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-oxidanyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-1-pyrrolidin-1-yl-ethanone Openeye Name: 2-[(1S,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-1-pyrrolidin-1-yl-ethanone CAS Name: 2-[(1S,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-1-(1-pyrrolidinyl)ethanone IUPAC Name: 2-[(1S,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-1-pyrrolidin-1-ylethanone Traditional Name: 2-[(1S,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-1-pyrrolidino-ethanone Formula: C22H31N2O4+ MolecularWeight: 387.49254

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2(CC[NH+](C(C2C1)C3=CC4=C(C=C3)OCO4)CC(=O)N5CCCC5)O

Isomeric SMILES

C1CC[C@]2(CC[NH+]([C@@H]([C@@H]2C1)C3=CC4=C(C=C3)OCO4)CC(=O)N5CCCC5)O

InChI

InChI=1S/C22H30N2O4/c25-20(23-10-3-4-11-23)14-24-12-9-22(26)8-2-1-5-17(22)21(24)16-6-7-18-19(13-16)28-15-27-18/h6-7,13,17,21,26H,1-5,8-12,14-15H2/p+1/t17-,21+,22+/m0/s1