5-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-ium-1-yl]methyl]-2,1,3-benzoxadiazole

Systemtic Name: 5-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-ium-1-yl]methyl]-2,1,3-benzoxadiazole Openeye Name: 5-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-ium-1-yl]methyl]-2,1,3-benzoxadiazole CAS Name: 5-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperidin-1-iumyl]methyl]-2,1,3-benzoxadiazole IUPAC Name: 5-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-ium-1-yl]methyl]-2,1,3-benzoxadiazole Traditional Name: 5-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-ium-1-yl]methyl]benzofurazan Formula: C21H25N4O+ MolecularWeight: 349.4494

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)CC2=CC3=NON=C3C=C2)N4CCC5=CC=CC=C5C4

Isomeric SMILES

C1C[C@@H](C[NH+](C1)CC2=CC3=NON=C3C=C2)N4CCC5=CC=CC=C5C4

InChI

InChI=1S/C21H24N4O/c1-2-5-18-14-25(11-9-17(18)4-1)19-6-3-10-24(15-19)13-16-7-8-20-21(12-16)23-26-22-20/h1-2,4-5,7-8,12,19H,3,6,9-11,13-15H2/p+1/t19-/m0/s1