8-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione

Systemtic Name: 8-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione Openeye Name: 8-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-7-isopentyl-3-methyl-purine-2,6-dione CAS Name: 8-[4-[(2-chlorophenyl)methyl]-1-piperazin-4-iumyl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione IUPAC Name: 8-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione Traditional Name: 8-[4-(2-chlorobenzyl)piperazin-4-ium-1-yl]-7-isoamyl-3-methyl-xanthine Formula: C22H30ClN6O2+ MolecularWeight: 445.9656

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4Cl)N(C(=O)NC2=O)C

Isomeric SMILES

CC(C)CCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4Cl)N(C(=O)NC2=O)C

InChI

InChI=1S/C22H29ClN6O2/c1-15(2)8-9-29-18-19(26(3)22(31)25-20(18)30)24-21(29)28-12-10-27(11-13-28)14-16-6-4-5-7-17(16)23/h4-7,15H,8-14H2,1-3H3,(H,25,30,31)/p+1