1-[(2,4-dimethylphenyl)methyl]-4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[(2,4-dimethylphenyl)methyl]-4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(2,4-dimethylphenyl)methyl]-4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one CAS Name: 1-[(2,4-dimethylphenyl)methyl]-4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(2,4-dimethylphenyl)methyl]-4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 1-(2,4-dimethylbenzyl)-4-(2-fluorobenzyl)-1,4-diazepan-1-ium-5-one Formula: C21H26FN2O+ MolecularWeight: 341.442343

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C[NH+]2CCC(=O)N(CC2)CC3=CC=CC=C3F)C

Isomeric SMILES

CC1=CC(=C(C=C1)C[NH+]2CCC(=O)N(CC2)CC3=CC=CC=C3F)C

InChI

InChI=1S/C21H25FN2O/c1-16-7-8-18(17(2)13-16)14-23-10-9-21(25)24(12-11-23)15-19-5-3-4-6-20(19)22/h3-8,13H,9-12,14-15H2,1-2H3/p+1