5-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]azaniumyl]methyl]furan-2-carboxylate

Systemtic Name: 5-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]azaniumyl]methyl]furan-2-carboxylate Openeye Name: 5-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]ammonio]methyl]furan-2-carboxylate CAS Name: 5-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]ammonio]methyl]-2-furancarboxylate IUPAC Name: 5-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]azaniumyl]methyl]furan-2-carboxylate Traditional Name: 5-[[(4-chlorobenzyl)-piperonyl-ammonio]methyl]-2-furoate Formula: C21H18ClNO5 MolecularWeight: 399.82432

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)C[NH+](CC3=CC=C(C=C3)Cl)CC4=CC=C(O4)C(=O)[O-]

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)C[NH+](CC3=CC=C(C=C3)Cl)CC4=CC=C(O4)C(=O)[O-]

InChI

InChI=1S/C21H18ClNO5/c22-16-4-1-14(2-5-16)10-23(12-17-6-8-19(28-17)21(24)25)11-15-3-7-18-20(9-15)27-13-26-18/h1-9H,10-13H2,(H,24,25)