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

Systemtic Name: 8-[4-(diphenylmethyl)piperazin-4-ium-1-yl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(4-benzhydrylpiperazin-4-ium-1-yl)-3-methyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 8-[4-(diphenylmethyl)-1-piperazin-4-iumyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(4-benzhydrylpiperazin-4-ium-1-yl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(4-benzhydrylpiperazin-4-ium-1-yl)-3-methyl-7-(3-methylbenzyl)xanthine Formula: C31H33N6O2+ MolecularWeight: 521.63272

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2N4CC[NH+](CC4)C(C5=CC=CC=C5)C6=CC=CC=C6)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2N4CC[NH+](CC4)C(C5=CC=CC=C5)C6=CC=CC=C6)N(C(=O)NC3=O)C

InChI

InChI=1S/C31H32N6O2/c1-22-10-9-11-23(20-22)21-37-27-28(34(2)31(39)33-29(27)38)32-30(37)36-18-16-35(17-19-36)26(24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-15,20,26H,16-19,21H2,1-2H3,(H,33,38,39)/p+1