4,7-dimethyl-6-(phenylmethyl)-2-(2-piperidin-1-ium-1-ylethyl)purino[7,8-a]imidazole-1,3-dione

Systemtic Name: 4,7-dimethyl-6-(phenylmethyl)-2-(2-piperidin-1-ium-1-ylethyl)purino[7,8-a]imidazole-1,3-dione Openeye Name: 6-benzyl-4,7-dimethyl-2-(2-piperidin-1-ium-1-ylethyl)purino[7,8-a]imidazole-1,3-dione CAS Name: 4,7-dimethyl-6-(phenylmethyl)-2-[2-(1-piperidin-1-iumyl)ethyl]purino[7,8-a]imidazole-1,3-dione IUPAC Name: 6-benzyl-4,7-dimethyl-2-(2-piperidin-1-ium-1-ylethyl)purino[7,8-a]imidazole-1,3-dione Traditional Name: 6-benzyl-4,7-dimethyl-2-(2-piperidin-1-ium-1-ylethyl)purin[7,8-a]imidazole-1,3-quinone Formula: C23H29N6O2+ MolecularWeight: 421.51536

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CN2C3=C(N=C2N1CC4=CC=CC=C4)N(C(=O)N(C3=O)CC[NH+]5CCCCC5)C

Isomeric SMILES

CC1=CN2C3=C(N=C2N1CC4=CC=CC=C4)N(C(=O)N(C3=O)CC[NH+]5CCCCC5)C

InChI

InChI=1S/C23H28N6O2/c1-17-15-29-19-20(24-22(29)28(17)16-18-9-5-3-6-10-18)25(2)23(31)27(21(19)30)14-13-26-11-7-4-8-12-26/h3,5-6,9-10,15H,4,7-8,11-14,16H2,1-2H3/p+1