N-[(2S)-butan-2-yl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanamide

Systemtic Name: N-[(2S)-butan-2-yl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanamide Openeye Name: 2-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S)-1-methylpropyl]acetamide CAS Name: N-[(2S)-butan-2-yl]-2-[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazine-1,4-diiumyl]acetamide IUPAC Name: N-[(2S)-butan-2-yl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide Traditional Name: 2-[4-(coumaran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S)-1-methylpropyl]acetamide Formula: C19H31N3O2+2 MolecularWeight: 333.46834

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NC(=O)C[NH+]1CC[NH+](CC1)CC2=CC3=C(C=C2)OCC3

Isomeric SMILES

CC[C@H](C)NC(=O)C[NH+]1CC[NH+](CC1)CC2=CC3=C(C=C2)OCC3

InChI

InChI=1S/C19H29N3O2/c1-3-15(2)20-19(23)14-22-9-7-21(8-10-22)13-16-4-5-18-17(12-16)6-11-24-18/h4-5,12,15H,3,6-11,13-14H2,1-2H3,(H,20,23)/p+2/t15-/m0/s1