3-methyl-7-(2-methylprop-2-enyl)-8-[4-(phenylmethyl)piperidin-1-ium-1-ylidene]-5H-purine-2,6-dione

Systemtic Name: 3-methyl-7-(2-methylprop-2-enyl)-8-[4-(phenylmethyl)piperidin-1-ium-1-ylidene]-5H-purine-2,6-dione Openeye Name: 8-(4-benzylpiperidin-1-ium-1-ylidene)-3-methyl-7-(2-methylallyl)-5H-purine-2,6-dione CAS Name: 3-methyl-7-(2-methylprop-2-enyl)-8-[4-(phenylmethyl)-1-piperidin-1-iumylidene]-5H-purine-2,6-dione IUPAC Name: 8-(4-benzylpiperidin-1-ium-1-ylidene)-3-methyl-7-(2-methylprop-2-enyl)-5H-purine-2,6-dione Traditional Name: 8-(4-benzylpiperidin-1-ium-1-ylidene)-3-methyl-7-(2-methylallyl)-5H-purine-2,6-quinone Formula: C22H28N5O2+ MolecularWeight: 394.49002

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=C)CN1C2C(=O)NC(=O)N(C2=NC1=[N+]3CCC(CC3)CC4=CC=CC=C4)C

Isomeric SMILES

CC(=C)CN1C2C(=O)NC(=O)N(C2=NC1=[N+]3CCC(CC3)CC4=CC=CC=C4)C

InChI

InChI=1S/C22H27N5O2/c1-15(2)14-27-18-19(25(3)22(29)24-20(18)28)23-21(27)26-11-9-17(10-12-26)13-16-7-5-4-6-8-16/h4-8,17-18H,1,9-14H2,2-3H3/p+1