1-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propyl]-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 1-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[3-[4-(2,4-dimethylphenyl)sulfonyl-1-piperazin-1-iumyl]propyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propyl]-3,7-dimethyl-xanthine Formula: C22H31N6O4S+ MolecularWeight: 475.58434

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CCCN3C(=O)C4=C(N=CN4C)N(C3=O)C)C

Isomeric SMILES

CC1=CC(=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CCCN3C(=O)C4=C(N=CN4C)N(C3=O)C)C

InChI

InChI=1S/C22H30N6O4S/c1-16-6-7-18(17(2)14-16)33(31,32)27-12-10-26(11-13-27)8-5-9-28-21(29)19-20(23-15-24(19)3)25(4)22(28)30/h6-7,14-15H,5,8-13H2,1-4H3/p+1