8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-prop-2-enyl-purine-2,6-dione

Systemtic Name: 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-purine-2,6-dione CAS Name: 8-[4-[(2,5-dimethylphenyl)methyl]-1-piperazin-4-iumyl]-3-methyl-7-prop-2-enylpurine-2,6-dione IUPAC Name: 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-8-[4-(2,5-dimethylbenzyl)piperazin-4-ium-1-yl]-3-methyl-xanthine Formula: C22H29N6O2+ MolecularWeight: 409.50466

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)C[NH+]2CCN(CC2)C3=NC4=C(N3CC=C)C(=O)NC(=O)N4C

Isomeric SMILES

CC1=CC(=C(C=C1)C)C[NH+]2CCN(CC2)C3=NC4=C(N3CC=C)C(=O)NC(=O)N4C

InChI

InChI=1S/C22H28N6O2/c1-5-8-28-18-19(25(4)22(30)24-20(18)29)23-21(28)27-11-9-26(10-12-27)14-17-13-15(2)6-7-16(17)3/h5-7,13H,1,8-12,14H2,2-4H3,(H,24,29,30)/p+1