[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[4-(2-phenylethynyl)phenyl]methanone

Systemtic Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[4-(2-phenylethynyl)phenyl]methanone Openeye Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[4-(2-phenylethynyl)phenyl]methanone CAS Name: [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-[4-(2-phenylethynyl)phenyl]methanone IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[4-(2-phenylethynyl)phenyl]methanone Traditional Name: [4-(2-phenylethynyl)phenyl]-(4-piperonylpiperazin-4-ium-1-yl)methanone Formula: C27H25N2O3+ MolecularWeight: 425.499

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC=C(C=C4)C#CC5=CC=CC=C5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC=C(C=C4)C#CC5=CC=CC=C5

InChI

InChI=1S/C27H24N2O3/c30-27(24-11-8-22(9-12-24)7-6-21-4-2-1-3-5-21)29-16-14-28(15-17-29)19-23-10-13-25-26(18-23)32-20-31-25/h1-5,8-13,18H,14-17,19-20H2/p+1