7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione

Systemtic Name: 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione Openeye Name: 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione CAS Name: 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-(1-piperidin-1-iumylmethyl)purine-2,6-dione IUPAC Name: 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione Traditional Name: 7-(3,4-dichlorobenzyl)-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)xanthine Formula: C20H24Cl2N5O2+ MolecularWeight: 437.34286

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCCCC3)CC4=CC(=C(C=C4)Cl)Cl

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCCCC3)CC4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C20H23Cl2N5O2/c1-24-18-17(19(28)25(2)20(24)29)27(11-13-6-7-14(21)15(22)10-13)16(23-18)12-26-8-4-3-5-9-26/h6-7,10H,3-5,8-9,11-12H2,1-2H3/p+1