1-ethyl-1,3-dimethyl-7-(4-phenyl-1,4-diazepan-1-yl)purin-1-ium-2,6-dione

Systemtic Name: 1-ethyl-1,3-dimethyl-7-(4-phenyl-1,4-diazepan-1-yl)purin-1-ium-2,6-dione Openeye Name: 1-ethyl-1,3-dimethyl-7-(4-phenyl-1,4-diazepan-1-yl)purin-1-ium-2,6-dione CAS Name: 1-ethyl-1,3-dimethyl-7-(4-phenyl-1,4-diazepan-1-yl)purin-1-ium-2,6-dione IUPAC Name: 1-ethyl-1,3-dimethyl-7-(4-phenyl-1,4-diazepan-1-yl)purin-1-ium-2,6-dione Traditional Name: 1-ethyl-1,3-dimethyl-7-(4-phenyl-1,4-diazepan-1-yl)purin-1-ium-2,6-quinone Formula: C20H27N6O2+ MolecularWeight: 383.46738

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1(C(=O)C2=C(N=CN2N3CCCN(CC3)C4=CC=CC=C4)N(C1=O)C)C

Isomeric SMILES

CC[N+]1(C(=O)C2=C(N=CN2N3CCCN(CC3)C4=CC=CC=C4)N(C1=O)C)C

InChI

InChI=1S/C20H27N6O2/c1-4-26(3)19(27)17-18(22(2)20(26)28)21-15-25(17)24-12-8-11-23(13-14-24)16-9-6-5-7-10-16/h5-7,9-10,15H,4,8,11-14H2,1-3H3/q+1