8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione

Systemtic Name: 8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione Openeye Name: 8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(1-naphthylmethyl)purine-2,6-dione CAS Name: 8-[[(2S)-2-ethyl-1-piperidin-1-iumyl]methyl]-1,3-dimethyl-7-(1-naphthalenylmethyl)purine-2,6-dione IUPAC Name: 8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione Traditional Name: 8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(1-naphthylmethyl)xanthine Formula: C26H32N5O2+ MolecularWeight: 446.56458

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1CCCC[NH+]1CC2=NC3=C(N2CC4=CC=CC5=CC=CC=C54)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CC[C@H]1CCCC[NH+]1CC2=NC3=C(N2CC4=CC=CC5=CC=CC=C54)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C26H31N5O2/c1-4-20-13-7-8-15-30(20)17-22-27-24-23(25(32)29(3)26(33)28(24)2)31(22)16-19-12-9-11-18-10-5-6-14-21(18)19/h5-6,9-12,14,20H,4,7-8,13,15-17H2,1-3H3/p+1/t20-/m0/s1