1-(1,3-benzodioxol-5-yl)-5-oxidanylidene-5-piperidin-4-yl-pentane-1,3-disulfonic acid

Systemtic Name: 1-(1,3-benzodioxol-5-yl)-5-oxidanylidene-5-piperidin-4-yl-pentane-1,3-disulfonic acid Openeye Name: 1-(1,3-benzodioxol-5-yl)-5-oxo-5-(4-piperidyl)pentane-1,3-disulfonic acid CAS Name: 1-(1,3-benzodioxol-5-yl)-5-oxo-5-(4-piperidinyl)pentane-1,3-disulfonic acid IUPAC Name: 1-(1,3-benzodioxol-5-yl)-5-oxo-5-piperidin-4-ylpentane-1,3-disulfonic acid Traditional Name: 1-(1,3-benzodioxol-5-yl)-5-keto-5-(4-piperidyl)pentane-1,3-disulfonic acid Formula: C17H23NO9S2 MolecularWeight: 449.49582

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H23NO9S2/c19-14(11-3-5-18-6-4-11)8-13(28(20,21)22)9-17(29(23,24)25)12-1-2-15-16(7-12)27-10-26-15/h1-2,7,11,13,17-18H,3-6,8-10H2,(H,20,21,22)(H,23,24,25)