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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)OCCCO3

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)OCCCO3

InChI

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