(3S)-N-(1,3-benzodioxol-5-yl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-amine

Systemtic Name: (3S)-N-(1,3-benzodioxol-5-yl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-amine Openeye Name: (3S)-N-(1,3-benzodioxol-5-yl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-amine CAS Name: (3S)-N-(1,3-benzodioxol-5-yl)-1-[[4-(methylthio)phenyl]methyl]-3-piperidin-1-iumamine IUPAC Name: (3S)-N-(1,3-benzodioxol-5-yl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-amine Traditional Name: 1,3-benzodioxol-5-yl-[(3S)-1-[4-(methylthio)benzyl]piperidin-1-ium-3-yl]amine Formula: C20H25N2O2S+ MolecularWeight: 357.4897

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C[NH+]2CCCC(C2)NC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CSC1=CC=C(C=C1)C[NH+]2CCC[C@@H](C2)NC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H24N2O2S/c1-25-18-7-4-15(5-8-18)12-22-10-2-3-17(13-22)21-16-6-9-19-20(11-16)24-14-23-19/h4-9,11,17,21H,2-3,10,12-14H2,1H3/p+1/t17-/m0/s1