2-[4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]carbonyl-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-ethanamide

Systemtic Name: 2-[4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]carbonyl-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-ethanamide Openeye Name: 2-[4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-acetamide CAS Name: 2-[4-[[1-(1,3-benzoxazol-2-yl)-4-piperidinyl]-oxomethyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butylacetamide IUPAC Name: 2-[4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butylacetamide Traditional Name: 2-[4-[1-(1,3-benzoxazol-2-yl)isonipecotoyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-acetamide Formula: C24H36N5O3+ MolecularWeight: 442.57434

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=O)C2CCN(CC2)C3=NC4=CC=CC=C4O3

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=O)C2CCN(CC2)C3=NC4=CC=CC=C4O3

InChI

InChI=1S/C24H35N5O3/c1-24(2,3)26-21(30)17-27-11-6-12-28(16-15-27)22(31)18-9-13-29(14-10-18)23-25-19-7-4-5-8-20(19)32-23/h4-5,7-8,18H,6,9-17H2,1-3H3,(H,26,30)/p+1