[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-methylsulfanyl-butan-2-yl]azanium

Systemtic Name: [(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-methylsulfanyl-butan-2-yl]azanium Openeye Name: [(1S)-1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]methyl]-3-methylsulfanyl-propyl]ammonium CAS Name: [(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-4-(methylthio)butan-2-yl]ammonium IUPAC Name: [(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-methylsulfanylbutan-2-yl]azanium Traditional Name: [(1S)-3-(methylthio)-1-[(4-piperonylpiperazin-4-ium-1-yl)methyl]propyl]ammonium Formula: C17H29N3O2S+2 MolecularWeight: 339.49606

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(CN1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3)[NH3+]

Isomeric SMILES

CSCC[C@@H](CN1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3)[NH3+]

InChI

InChI=1S/C17H27N3O2S/c1-23-9-4-15(18)12-20-7-5-19(6-8-20)11-14-2-3-16-17(10-14)22-13-21-16/h2-3,10,15H,4-9,11-13,18H2,1H3/p+2/t15-/m0/s1