2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-1,3-benzothiazole

Systemtic Name: 2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-1,3-benzothiazole Openeye Name: 2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-1,3-benzothiazole CAS Name: 2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-piperidin-1-iumyl]-1,3-benzothiazole IUPAC Name: 2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-1,3-benzothiazole Traditional Name: 2-[(3S)-1-piperonylpiperidin-1-ium-3-yl]-1,3-benzothiazole Formula: C20H21N2O2S+ MolecularWeight: 353.45794

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)CC2=CC3=C(C=C2)OCO3)C4=NC5=CC=CC=C5S4

Isomeric SMILES

C1C[C@@H](C[NH+](C1)CC2=CC3=C(C=C2)OCO3)C4=NC5=CC=CC=C5S4

InChI

InChI=1S/C20H20N2O2S/c1-2-6-19-16(5-1)21-20(25-19)15-4-3-9-22(12-15)11-14-7-8-17-18(10-14)24-13-23-17/h1-2,5-8,10,15H,3-4,9,11-13H2/p+1/t15-/m0/s1