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

Systemtic Name: 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxidanylidene-ethyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-ethanamide Openeye Name: 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxo-ethyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-acetamide CAS Name: 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butylacetamide IUPAC Name: 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butylacetamide Traditional Name: N-tert-butyl-2-[4-[2-keto-2-(piazthiol-4-ylamino)ethyl]-1,4-diazepan-1-ium-1-yl]acetamide Formula: C19H29N6O2S+ MolecularWeight: 405.53756

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)CC(=O)NC2=CC=CC3=NSN=C32

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)CC(=O)NC2=CC=CC3=NSN=C32

InChI

InChI=1S/C19H28N6O2S/c1-19(2,3)21-17(27)13-25-9-5-8-24(10-11-25)12-16(26)20-14-6-4-7-15-18(14)23-28-22-15/h4,6-7H,5,8-13H2,1-3H3,(H,20,26)(H,21,27)/p+1