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

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-octan-2-yl]ethanamide Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S)-1-methylheptyl]acetamide CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazine-1,4-diiumyl]-N-[(2S)-octan-2-yl]acetamide IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-octan-2-yl]acetamide Traditional Name: N-[(1S)-1-methylheptyl]-2-(4-piperonylpiperazine-1,4-diium-1-yl)acetamide Formula: C22H37N3O3+2 MolecularWeight: 391.54748

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H35N3O3/c1-3-4-5-6-7-18(2)23-22(26)16-25-12-10-24(11-13-25)15-19-8-9-20-21(14-19)28-17-27-20/h8-9,14,18H,3-7,10-13,15-17H2,1-2H3,(H,23,26)/p+2/t18-/m0/s1