N,N-dimethyl-3,9-bis(phenylmethyl)purin-3-ium-6-amine bromide

Systemtic Name: N,N-dimethyl-3,9-bis(phenylmethyl)purin-3-ium-6-amine bromide Openeye Name: 3,9-dibenzyl-N,N-dimethyl-purin-3-ium-6-amine bromide CAS Name: N,N-dimethyl-3,9-bis(phenylmethyl)-6-purin-3-iumamine bromide IUPAC Name: 3,9-dibenzyl-N,N-dimethylpurin-3-ium-6-amine bromide Traditional Name: (3,9-dibenzylpurin-3-ium-6-yl)-dimethyl-amine bromide Formula: C21H22BrN5 MolecularWeight: 424.33688

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=C2C(=[N+](C=N1)CC3=CC=CC=C3)N(C=N2)CC4=CC=CC=C4.[Br-]

Isomeric SMILES

CN(C)C1=C2C(=[N+](C=N1)CC3=CC=CC=C3)N(C=N2)CC4=CC=CC=C4.[Br-]

InChI

InChI=1S/C21H22N5.BrH/c1-24(2)20-19-21(25(15-22-19)13-17-9-5-3-6-10-17)26(16-23-20)14-18-11-7-4-8-12-18;/h3-12,15-16H,13-14H2,1-2H3;1H/q+1;/p-1