3-butyl-7-ethyl-8-[[4-(2-oxidanylidene-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]methyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-ethyl-8-[[4-(2-oxidanylidene-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]methyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]methyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[4-(2-oxo-3H-benzimidazol-1-yl)-1-piperidin-1-iumyl]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]methyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[4-(2-keto-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]methyl]xanthine Formula: C24H32N7O3+ MolecularWeight: 466.55598

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCC(CC3)N4C5=CC=CC=C5NC4=O)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCC(CC3)N4C5=CC=CC=C5NC4=O)CC

InChI

InChI=1S/C24H31N7O3/c1-3-5-12-30-21-20(22(32)27-23(30)33)29(4-2)19(26-21)15-28-13-10-16(11-14-28)31-18-9-7-6-8-17(18)25-24(31)34/h6-9,16H,3-5,10-15H2,1-2H3,(H,25,34)(H,27,32,33)/p+1