2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-N-pentyl-ethanamide

Systemtic Name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-N-pentyl-ethanamide Openeye Name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-N-pentyl-acetamide CAS Name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]-N-pentylacetamide IUPAC Name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-N-pentylacetamide Traditional Name: N-amyl-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]acetamide Formula: C20H32N3O5S+ MolecularWeight: 426.55018

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCNC(=O)C[NH+]1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)OCCCO3

Isomeric SMILES

CCCCCNC(=O)C[NH+]1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)OCCCO3

InChI

InChI=1S/C20H31N3O5S/c1-2-3-4-8-21-20(24)16-22-9-11-23(12-10-22)29(25,26)17-6-7-18-19(15-17)28-14-5-13-27-18/h6-7,15H,2-5,8-14,16H2,1H3,(H,21,24)/p+1