2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-ethylpent-1-yn-3-yl)ethanamide

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-ethylpent-1-yn-3-yl)ethanamide Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1,1-diethylprop-2-ynyl)acetamide CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazine-1,4-diiumyl]-N-(3-ethylpent-1-yn-3-yl)acetamide IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide Traditional Name: N-(1,1-diethylprop-2-ynyl)-2-(4-piperonylpiperazine-1,4-diium-1-yl)acetamide Formula: C21H31N3O3+2 MolecularWeight: 373.48914

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)(C#C)NC(=O)C[NH+]1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3

Isomeric SMILES

CCC(CC)(C#C)NC(=O)C[NH+]1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C21H29N3O3/c1-4-21(5-2,6-3)22-20(25)15-24-11-9-23(10-12-24)14-17-7-8-18-19(13-17)27-16-26-18/h1,7-8,13H,5-6,9-12,14-16H2,2-3H3,(H,22,25)/p+2