7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione

Systemtic Name: 7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione Openeye Name: 7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione CAS Name: 7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-8-(1-piperidin-1-iumylmethyl)purine-2,6-dione IUPAC Name: 7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione Traditional Name: 7-(2,5-dimethylbenzyl)-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)xanthine Formula: C22H30N5O2+ MolecularWeight: 396.5059

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)CN2C(=NC3=C2C(=O)N(C(=O)N3C)C)C[NH+]4CCCCC4

Isomeric SMILES

CC1=CC(=C(C=C1)C)CN2C(=NC3=C2C(=O)N(C(=O)N3C)C)C[NH+]4CCCCC4

InChI

InChI=1S/C22H29N5O2/c1-15-8-9-16(2)17(12-15)13-27-18(14-26-10-6-5-7-11-26)23-20-19(27)21(28)25(4)22(29)24(20)3/h8-9,12H,5-7,10-11,13-14H2,1-4H3/p+1