2-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-ethanamide

Systemtic Name: 2-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-ethanamide Openeye Name: 2-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-acetamide CAS Name: 2-[4-[3-(1,3-benzothiazol-2-yl)-1-oxopropyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butylacetamide IUPAC Name: 2-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butylacetamide Traditional Name: 2-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-acetamide Formula: C21H31N4O2S+ MolecularWeight: 403.56144

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=O)CCC2=NC3=CC=CC=C3S2

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=O)CCC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C21H30N4O2S/c1-21(2,3)23-18(26)15-24-11-6-12-25(14-13-24)20(27)10-9-19-22-16-7-4-5-8-17(16)28-19/h4-5,7-8H,6,9-15H2,1-3H3,(H,23,26)/p+1