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

Systemtic Name: 2-[4-[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxidanylidene-ethyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-ethanamide Openeye Name: 2-[4-[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxo-ethyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-acetamide CAS Name: 2-[4-[2-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-2-oxoethyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butylacetamide IUPAC Name: 2-[4-[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butylacetamide Traditional Name: 2-[4-[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-keto-ethyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-acetamide Formula: C21H32N5O5+ MolecularWeight: 434.50928

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H31N5O5/c1-21(2,3)24-19(28)13-26-8-4-7-25(9-10-26)12-18(27)23-20(29)22-15-5-6-16-17(11-15)31-14-30-16/h5-6,11H,4,7-10,12-14H2,1-3H3,(H,24,28)(H2,22,23,27,29)/p+1