1-[2-(2,5-dimethylphenyl)sulfonylethyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium

Systemtic Name: 1-[2-(2,5-dimethylphenyl)sulfonylethyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium Openeye Name: 1-[2-(2,5-dimethylphenyl)sulfonylethyl]-4-(p-tolylsulfonyl)-1,4-diazepan-1-ium CAS Name: 1-[2-(2,5-dimethylphenyl)sulfonylethyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium IUPAC Name: 1-[2-(2,5-dimethylphenyl)sulfonylethyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium Traditional Name: 1-[2-(2,5-dimethylphenyl)sulfonylethyl]-4-tosyl-1,4-diazepan-1-ium Formula: C22H31N2O4S2+ MolecularWeight: 451.62254

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CCS(=O)(=O)C3=C(C=CC(=C3)C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CCS(=O)(=O)C3=C(C=CC(=C3)C)C

InChI

InChI=1S/C22H30N2O4S2/c1-18-6-9-21(10-7-18)30(27,28)24-12-4-11-23(13-14-24)15-16-29(25,26)22-17-19(2)5-8-20(22)3/h5-10,17H,4,11-16H2,1-3H3/p+1