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

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-heptan-2-yl]ethanamide Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S)-1-methylhexyl]acetamide CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazine-1,4-diiumyl]-N-[(2S)-heptan-2-yl]acetamide IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-heptan-2-yl]acetamide Traditional Name: N-[(1S)-1-methylhexyl]-2-(4-piperonylpiperazine-1,4-diium-1-yl)acetamide Formula: C21H35N3O3+2 MolecularWeight: 377.5209

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCCCC[C@H](C)NC(=O)C[NH+]1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C21H33N3O3/c1-3-4-5-6-17(2)22-21(25)15-24-11-9-23(10-12-24)14-18-7-8-19-20(13-18)27-16-26-19/h7-8,13,17H,3-6,9-12,14-16H2,1-2H3,(H,22,25)/p+2/t17-/m0/s1