1-[(2,5-dimethoxyphenyl)methyl]-4-(2,3-dimethyl-5-nitro-phenyl)sulfonyl-piperazin-1-ium

Systemtic Name: 1-[(2,5-dimethoxyphenyl)methyl]-4-(2,3-dimethyl-5-nitro-phenyl)sulfonyl-piperazin-1-ium Openeye Name: 1-[(2,5-dimethoxyphenyl)methyl]-4-(2,3-dimethyl-5-nitro-phenyl)sulfonyl-piperazin-1-ium CAS Name: 1-[(2,5-dimethoxyphenyl)methyl]-4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazin-1-ium IUPAC Name: 1-[(2,5-dimethoxyphenyl)methyl]-4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazin-1-ium Traditional Name: 1-(2,5-dimethoxybenzyl)-4-(2,3-dimethyl-5-nitro-phenyl)sulfonyl-piperazin-1-ium Formula: C21H28N3O6S+ MolecularWeight: 450.52852

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1C)S(=O)(=O)N2CC[NH+](CC2)CC3=C(C=CC(=C3)OC)OC)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=CC(=C1C)S(=O)(=O)N2CC[NH+](CC2)CC3=C(C=CC(=C3)OC)OC)[N+](=O)[O-]

InChI

InChI=1S/C21H27N3O6S/c1-15-11-18(24(25)26)13-21(16(15)2)31(27,28)23-9-7-22(8-10-23)14-17-12-19(29-3)5-6-20(17)30-4/h5-6,11-13H,7-10,14H2,1-4H3/p+1