1-[4-[[(3S)-3-(1,3-benzodioxol-5-ylcarbonyl)piperidin-1-ium-1-yl]methyl]thiophen-2-yl]ethanone

Systemtic Name: 1-[4-[[(3S)-3-(1,3-benzodioxol-5-ylcarbonyl)piperidin-1-ium-1-yl]methyl]thiophen-2-yl]ethanone Openeye Name: 1-[4-[[(3S)-3-(1,3-benzodioxole-5-carbonyl)piperidin-1-ium-1-yl]methyl]-2-thienyl]ethanone CAS Name: 1-[4-[[(3S)-3-[1,3-benzodioxol-5-yl(oxo)methyl]-1-piperidin-1-iumyl]methyl]-2-thiophenyl]ethanone IUPAC Name: 1-[4-[[(3S)-3-(1,3-benzodioxole-5-carbonyl)piperidin-1-ium-1-yl]methyl]thiophen-2-yl]ethanone Traditional Name: 1-[4-[[(3S)-3-piperonyloylpiperidin-1-ium-1-yl]methyl]-2-thienyl]ethanone Formula: C20H22NO4S+ MolecularWeight: 372.45798

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC(=CS1)C[NH+]2CCCC(C2)C(=O)C3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC(=O)C1=CC(=CS1)C[NH+]2CCC[C@@H](C2)C(=O)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H21NO4S/c1-13(22)19-7-14(11-26-19)9-21-6-2-3-16(10-21)20(23)15-4-5-17-18(8-15)25-12-24-17/h4-5,7-8,11,16H,2-3,6,9-10,12H2,1H3/p+1/t16-/m0/s1