(E)-1-(1,3-benzodioxol-5-yl)-5-oxidanylidene-5-piperidin-4-yl-pent-1-ene-3-sulfonic acid

Systemtic Name: (E)-1-(1,3-benzodioxol-5-yl)-5-oxidanylidene-5-piperidin-4-yl-pent-1-ene-3-sulfonic acid Openeye Name: (E)-1-(1,3-benzodioxol-5-yl)-5-oxo-5-(4-piperidyl)pent-1-ene-3-sulfonic acid CAS Name: (E)-1-(1,3-benzodioxol-5-yl)-5-oxo-5-(4-piperidinyl)-1-pentene-3-sulfonic acid IUPAC Name: (E)-1-(1,3-benzodioxol-5-yl)-5-oxo-5-piperidin-4-ylpent-1-ene-3-sulfonic acid Traditional Name: (E)-1-(1,3-benzodioxol-5-yl)-5-keto-5-(4-piperidyl)pent-1-ene-3-sulfonic acid Formula: C17H21NO6S MolecularWeight: 367.41674

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Descriptors Computed from Structure

Canonical SMILES:

C1CNCCC1C(=O)CC(C=CC2=CC3=C(C=C2)OCO3)S(=O)(=O)O

Isomeric SMILES

C1CNCCC1C(=O)CC(/C=C/C2=CC3=C(C=C2)OCO3)S(=O)(=O)O

InChI

InChI=1S/C17H21NO6S/c19-15(13-5-7-18-8-6-13)10-14(25(20,21)22)3-1-12-2-4-16-17(9-12)24-11-23-16/h1-4,9,13-14,18H,5-8,10-11H2,(H,20,21,22)/b3-1+