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

Systemtic Name: N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-(p-tolylmethyl)-2-[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-(4-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)CNC(=O)C[NH+]2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C

Isomeric SMILES

CC1=CC=C(C=C1)CNC(=O)C[NH+]2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C22H29N3O3S/c1-18-4-8-20(9-5-18)16-23-22(26)17-24-12-3-13-25(15-14-24)29(27,28)21-10-6-19(2)7-11-21/h4-11H,3,12-17H2,1-2H3,(H,23,26)/p+1