3-[1-(7-chloranyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-ium-1-yl]-2-phenyl-propanoic acid

Systemtic Name: 3-[1-(7-chloranyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-ium-1-yl]-2-phenyl-propanoic acid Openeye Name: 3-[1-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-ium-1-yl]-2-phenyl-propanoic acid CAS Name: 3-[1-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-piperazin-1-iumyl]-2-phenylpropanoic acid IUPAC Name: 3-[1-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-ium-1-yl]-2-phenylpropanoic acid Traditional Name: 3-[1-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-ium-1-yl]-2-phenyl-propionic acid Formula: C21H24ClN2O4+ MolecularWeight: 403.87926

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+](CCN1)(CC(C2=CC=CC=C2)C(=O)O)C3=CC(=CC4=C3OCCO4)Cl

Isomeric SMILES

C1C[N+](CCN1)(CC(C2=CC=CC=C2)C(=O)O)C3=CC(=CC4=C3OCCO4)Cl

InChI

InChI=1S/C21H23ClN2O4/c22-16-12-18(20-19(13-16)27-10-11-28-20)24(8-6-23-7-9-24)14-17(21(25)26)15-4-2-1-3-5-15/h1-5,12-13,17,23H,6-11,14H2/p+1