(2S)-1-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,4,7-triazonane-4,7-diium dibromide

Systemtic Name: (2S)-1-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,4,7-triazonane-4,7-diium dibromide Openeye Name: (2S)-2-isopropyl-1-(p-tolylsulfonyl)-1,4,7-triazonane-4,7-diium dibromide CAS Name: (2S)-1-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,4,7-triazonane-4,7-diium dibromide IUPAC Name: (2S)-1-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,4,7-triazonane-4,7-diium dibromide Traditional Name: (2S)-2-isopropyl-1-tosyl-1,4,7-triazonane-4,7-diium dibromide Formula: C16H29Br2N3O2S MolecularWeight: 487.29336

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CC[NH2+]CC[NH2+]CC2C(C)C.[Br-].[Br-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CC[NH2+]CC[NH2+]C[C@@H]2C(C)C.[Br-].[Br-]

InChI

InChI=1S/C16H27N3O2S.2BrH/c1-13(2)16-12-18-9-8-17-10-11-19(16)22(20,21)15-6-4-14(3)5-7-15;;/h4-7,13,16-18H,8-12H2,1-3H3;2*1H/t16-;;/m1../s1