N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide

Systemtic Name: N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide Openeye Name: N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide CAS Name: N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide IUPAC Name: N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide Traditional Name: N-(4-tert-butylphenyl)-4-(4-fluorobenzyl)-1,4-diazepan-4-ium-1-carboxamide Formula: C23H31FN3O+ MolecularWeight: 384.510143

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)NC(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)F

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)NC(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)F

InChI

InChI=1S/C23H30FN3O/c1-23(2,3)19-7-11-21(12-8-19)25-22(28)27-14-4-13-26(15-16-27)17-18-5-9-20(24)10-6-18/h5-12H,4,13-17H2,1-3H3,(H,25,28)/p+1