disodium 5-[2-[(2-oxidanyl-3-phenoxy-propyl)amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate

Systemtic Name: disodium 5-[2-[(2-oxidanyl-3-phenoxy-propyl)amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate Openeye Name: disodium 5-[2-[(2-hydroxy-3-phenoxy-propyl)amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate CAS Name: disodium 5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate IUPAC Name: disodium 5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate Traditional Name: disodium 5-[2-[(2-hydroxy-3-phenoxy-propyl)amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate Formula: C21H21NNa2O8 MolecularWeight: 461.37288

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC1=CC2=C(C=C1)OC(O2)(C(=O)[O-])C(=O)[O-])NCC(COC3=CC=CC=C3)O.[Na+].[Na+]

Isomeric SMILES

CC(CC1=CC2=C(C=C1)OC(O2)(C(=O)[O-])C(=O)[O-])NCC(COC3=CC=CC=C3)O.[Na+].[Na+]

InChI

InChI=1S/C21H23NO8.2Na/c1-13(22-11-15(23)12-28-16-5-3-2-4-6-16)9-14-7-8-17-18(10-14)30-21(29-17,19(24)25)20(26)27;;/h2-8,10,13,15,22-23H,9,11-12H2,1H3,(H,24,25)(H,26,27);;/q;2*+1/p-2