N-tert-butyl-2-[4-[3-phenyl-1-(phenylmethyl)pyrazol-4-yl]carbonyl-1,4-diazepan-1-ium-1-yl]ethanamide

Systemtic Name: N-tert-butyl-2-[4-[3-phenyl-1-(phenylmethyl)pyrazol-4-yl]carbonyl-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: 2-[4-(1-benzyl-3-phenyl-pyrazole-4-carbonyl)-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-acetamide CAS Name: N-tert-butyl-2-[4-[oxo-[3-phenyl-1-(phenylmethyl)-4-pyrazolyl]methyl]-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: 2-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)-1,4-diazepan-1-ium-1-yl]-N-tert-butylacetamide Traditional Name: 2-[4-(1-benzyl-3-phenyl-pyrazole-4-carbonyl)-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-acetamide Formula: C28H36N5O2+ MolecularWeight: 474.61774

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=O)C2=CN(N=C2C3=CC=CC=C3)CC4=CC=CC=C4

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=O)C2=CN(N=C2C3=CC=CC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C28H35N5O2/c1-28(2,3)29-25(34)21-31-15-10-16-32(18-17-31)27(35)24-20-33(19-22-11-6-4-7-12-22)30-26(24)23-13-8-5-9-14-23/h4-9,11-14,20H,10,15-19,21H2,1-3H3,(H,29,34)/p+1