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

Systemtic Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-(3-methylsulfanylpropyl)piperidin-1-ium-3-yl]piperazin-1-ium Openeye Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-(3-methylsulfanylpropyl)piperidin-1-ium-3-yl]piperazin-1-ium CAS Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[3-(methylthio)propyl]-3-piperidin-1-iumyl]piperazin-1-ium IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-(3-methylsulfanylpropyl)piperidin-1-ium-3-yl]piperazin-1-ium Traditional Name: 1-[(3S)-1-[3-(methylthio)propyl]piperidin-1-ium-3-yl]-4-piperonyl-piperazin-4-ium Formula: C21H35N3O2S+2 MolecularWeight: 393.5865

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC[NH+]1CCCC(C1)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CSCCC[NH+]1CCC[C@@H](C1)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H33N3O2S/c1-27-13-3-8-22-7-2-4-19(16-22)24-11-9-23(10-12-24)15-18-5-6-20-21(14-18)26-17-25-20/h5-6,14,19H,2-4,7-13,15-17H2,1H3/p+2/t19-/m0/s1