N-[(2-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]ethanamide

Systemtic Name: N-[(2-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-(o-tolylmethyl)-2-[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-[(2-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-[(2-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-(2-methylbenzyl)-2-(4-tosyl-1,4-diazepan-1-ium-1-yl)acetamide Formula: C22H30N3O3S+ MolecularWeight: 416.5569

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)NCC3=CC=CC=C3C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)NCC3=CC=CC=C3C

InChI

InChI=1S/C22H29N3O3S/c1-18-8-10-21(11-9-18)29(27,28)25-13-5-12-24(14-15-25)17-22(26)23-16-20-7-4-3-6-19(20)2/h3-4,6-11H,5,12-17H2,1-2H3,(H,23,26)/p+1