2-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-ethanamide

Systemtic Name: 2-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-ethanamide Openeye Name: 2-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-ethyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-acetamide CAS Name: 2-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butylacetamide IUPAC Name: 2-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butylacetamide Traditional Name: 2-[4-[2-(1,3-benzodioxol-5-ylamino)-2-keto-ethyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-acetamide Formula: C20H31N4O4+ MolecularWeight: 391.48454

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)CC(=O)NC2=CC3=C(C=C2)OCO3

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)CC(=O)NC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C20H30N4O4/c1-20(2,3)22-19(26)13-24-8-4-7-23(9-10-24)12-18(25)21-15-5-6-16-17(11-15)28-14-27-16/h5-6,11H,4,7-10,12-14H2,1-3H3,(H,21,25)(H,22,26)/p+1