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

Systemtic Name: N-tert-butyl-2-[4-[(1,3-diphenylpyrazol-4-yl)methyl]-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-tert-butyl-2-[4-[(1,3-diphenylpyrazol-4-yl)methyl]-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-tert-butyl-2-[4-[(1,3-diphenyl-4-pyrazolyl)methyl]-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-tert-butyl-2-[4-[(1,3-diphenylpyrazol-4-yl)methyl]-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-tert-butyl-2-[4-[(1,3-diphenylpyrazol-4-yl)methyl]-1,4-diazepan-1-ium-1-yl]acetamide Formula: C27H36N5O+ MolecularWeight: 446.60764

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)CC2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)CC2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C27H35N5O/c1-27(2,3)28-25(33)21-31-16-10-15-30(17-18-31)19-23-20-32(24-13-8-5-9-14-24)29-26(23)22-11-6-4-7-12-22/h4-9,11-14,20H,10,15-19,21H2,1-3H3,(H,28,33)/p+1