1-[(4-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium

Systemtic Name: 1-[(4-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium Openeye Name: 1-[(4-fluorophenyl)methylsulfonyl]-4-(o-tolylmethyl)-1,4-diazepan-4-ium CAS Name: 1-[(4-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium IUPAC Name: 1-[(4-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium Traditional Name: 1-(4-fluorobenzyl)sulfonyl-4-(2-methylbenzyl)-1,4-diazepan-4-ium Formula: C20H26FN2O2S+ MolecularWeight: 377.496043

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCCN(CC2)S(=O)(=O)CC3=CC=C(C=C3)F

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCCN(CC2)S(=O)(=O)CC3=CC=C(C=C3)F

InChI

InChI=1S/C20H25FN2O2S/c1-17-5-2-3-6-19(17)15-22-11-4-12-23(14-13-22)26(24,25)16-18-7-9-20(21)10-8-18/h2-3,5-10H,4,11-16H2,1H3/p+1