1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-(thian-4-yl)piperidin-1-ium-3-yl]piperazin-1-ium

Systemtic Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-(thian-4-yl)piperidin-1-ium-3-yl]piperazin-1-ium Openeye Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-tetrahydrothiopyran-4-ylpiperidin-1-ium-3-yl]piperazin-1-ium CAS Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-(4-thianyl)-3-piperidin-1-iumyl]piperazin-1-ium IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-(thian-4-yl)piperidin-1-ium-3-yl]piperazin-1-ium Traditional Name: 1-piperonyl-4-[(3S)-1-tetrahydrothiopyran-4-ylpiperidin-1-ium-3-yl]piperazin-1-ium Formula: C22H35N3O2S+2 MolecularWeight: 405.5972

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)C2CCSCC2)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1C[C@@H](C[NH+](C1)C2CCSCC2)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H33N3O2S/c1-2-20(16-25(7-1)19-5-12-28-13-6-19)24-10-8-23(9-11-24)15-18-3-4-21-22(14-18)27-17-26-21/h3-4,14,19-20H,1-2,5-13,15-17H2/p+2/t20-/m0/s1