4-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepan-4-ium-1-carboximidate

Systemtic Name: 4-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepan-4-ium-1-carboximidate Openeye Name: 4-[(2,4-dichlorophenyl)methyl]-N-(p-tolylsulfonyl)-1,4-diazepan-4-ium-1-carboximidate CAS Name: 4-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepan-4-ium-1-carboximidate IUPAC Name: 4-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepan-4-ium-1-carboximidate Traditional Name: 4-(2,4-dichlorobenzyl)-N-tosyl-1,4-diazepan-4-ium-1-carboximidate Formula: C20H23Cl2N3O3S MolecularWeight: 456.38592

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N=C(N2CCC[NH+](CC2)CC3=C(C=C(C=C3)Cl)Cl)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N=C(N2CCC[NH+](CC2)CC3=C(C=C(C=C3)Cl)Cl)[O-]

InChI

InChI=1S/C20H23Cl2N3O3S/c1-15-3-7-18(8-4-15)29(27,28)23-20(26)25-10-2-9-24(11-12-25)14-16-5-6-17(21)13-19(16)22/h3-8,13H,2,9-12,14H2,1H3,(H,23,26)