N-tert-butyl-2-[4-[(4-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]ethanamide

Systemtic Name: N-tert-butyl-2-[4-[(4-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]ethanamide Openeye Name: N-tert-butyl-2-[4-[(4-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]acetamide CAS Name: N-tert-butyl-2-[4-[[4-(1-pyrazolyl)phenyl]methyl]-1,4-diazepan-4-ium-1-yl]acetamide IUPAC Name: N-tert-butyl-2-[4-[(4-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]acetamide Traditional Name: N-tert-butyl-2-[4-(4-pyrazol-1-ylbenzyl)-1,4-diazepan-4-ium-1-yl]acetamide Formula: C21H32N5O+ MolecularWeight: 370.51168

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)CN1CCC[NH+](CC1)CC2=CC=C(C=C2)N3C=CC=N3

Isomeric SMILES

CC(C)(C)NC(=O)CN1CCC[NH+](CC1)CC2=CC=C(C=C2)N3C=CC=N3

InChI

InChI=1S/C21H31N5O/c1-21(2,3)23-20(27)17-25-12-5-11-24(14-15-25)16-18-6-8-19(9-7-18)26-13-4-10-22-26/h4,6-10,13H,5,11-12,14-17H2,1-3H3,(H,23,27)/p+1