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

Systemtic Name: 1-[(2,5-dimethylphenyl)methyl]-4-[2-(phenylsulfonyl)ethyl]-1,4-diazepan-1-ium-5-one Openeye Name: 4-[2-(benzenesulfonyl)ethyl]-1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-ium-5-one CAS Name: 4-[2-(benzenesulfonyl)ethyl]-1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 4-[2-(benzenesulfonyl)ethyl]-1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 4-(2-besylethyl)-1-(2,5-dimethylbenzyl)-1,4-diazepan-1-ium-5-one Formula: C22H29N2O3S+ MolecularWeight: 401.54226

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)C[NH+]2CCC(=O)N(CC2)CCS(=O)(=O)C3=CC=CC=C3

Isomeric SMILES

CC1=CC(=C(C=C1)C)C[NH+]2CCC(=O)N(CC2)CCS(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C22H28N2O3S/c1-18-8-9-19(2)20(16-18)17-23-11-10-22(25)24(13-12-23)14-15-28(26,27)21-6-4-3-5-7-21/h3-9,16H,10-15,17H2,1-2H3/p+1