2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(5-chloranyl-2-cyano-phenyl)ethanamide

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(5-chloranyl-2-cyano-phenyl)ethanamide Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(5-chloro-2-cyano-phenyl)acetamide CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazine-1,4-diiumyl]-N-(5-chloro-2-cyanophenyl)acetamide IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide Traditional Name: N-(5-chloro-2-cyano-phenyl)-2-(4-piperonylpiperazine-1,4-diium-1-yl)acetamide Formula: C21H23ClN4O3+2 MolecularWeight: 414.88532

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CC[NH+]1CC2=CC3=C(C=C2)OCO3)CC(=O)NC4=C(C=CC(=C4)Cl)C#N

Isomeric SMILES

C1C[NH+](CC[NH+]1CC2=CC3=C(C=C2)OCO3)CC(=O)NC4=C(C=CC(=C4)Cl)C#N

InChI

InChI=1S/C21H21ClN4O3/c22-17-3-2-16(11-23)18(10-17)24-21(27)13-26-7-5-25(6-8-26)12-15-1-4-19-20(9-15)29-14-28-19/h1-4,9-10H,5-8,12-14H2,(H,24,27)/p+2