1-[(3-methylphenyl)methoxy]-9-(phenylmethyl)purin-1-ium-6-amine perchlorate

Systemtic Name: 1-[(3-methylphenyl)methoxy]-9-(phenylmethyl)purin-1-ium-6-amine perchlorate Openeye Name: 9-benzyl-1-(m-tolylmethoxy)purin-1-ium-6-amine perchlorate CAS Name: 1-[(3-methylphenyl)methoxy]-9-(phenylmethyl)-6-purin-1-iumamine perchlorate IUPAC Name: 9-benzyl-1-[(3-methylphenyl)methoxy]purin-1-ium-6-amine perchlorate Traditional Name: [9-benzyl-1-(3-methylbenzyl)oxy-purin-1-ium-6-yl]amine perchlorate Formula: C20H20ClN5O5 MolecularWeight: 445.8563

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CO[N+]2=C(C3=C(N=C2)N(C=N3)CC4=CC=CC=C4)N.[O-]Cl(=O)(=O)=O

Isomeric SMILES

CC1=CC(=CC=C1)CO[N+]2=C(C3=C(N=C2)N(C=N3)CC4=CC=CC=C4)N.[O-]Cl(=O)(=O)=O

InChI

InChI=1S/C20H19N5O.ClHO4/c1-15-6-5-9-17(10-15)12-26-25-14-23-20-18(19(25)21)22-13-24(20)11-16-7-3-2-4-8-16;2-1(3,4)5/h2-10,13-14,21H,11-12H2,1H3;(H,2,3,4,5)