2-[4-[9-ethyl-6-[(3-nitrophenyl)amino]purin-2-yl]piperazin-1-yl]ethyl-dimethyl-azanium

Systemtic Name: 2-[4-[9-ethyl-6-[(3-nitrophenyl)amino]purin-2-yl]piperazin-1-yl]ethyl-dimethyl-azanium Openeye Name: 2-[4-[9-ethyl-6-(3-nitroanilino)purin-2-yl]piperazin-1-yl]ethyl-dimethyl-ammonium CAS Name: 2-[4-[9-ethyl-6-(3-nitroanilino)-2-purinyl]-1-piperazinyl]ethyl-dimethylammonium IUPAC Name: 2-[4-[9-ethyl-6-(3-nitroanilino)purin-2-yl]piperazin-1-yl]ethyl-dimethylazanium Traditional Name: 2-[4-[9-ethyl-6-(3-nitroanilino)purin-2-yl]piperazino]ethyl-dimethyl-ammonium Formula: C21H30N9O2+ MolecularWeight: 440.522

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=NC2=C1N=C(N=C2NC3=CC(=CC=C3)[N+](=O)[O-])N4CCN(CC4)CC[NH+](C)C

Isomeric SMILES

CCN1C=NC2=C1N=C(N=C2NC3=CC(=CC=C3)[N+](=O)[O-])N4CCN(CC4)CC[NH+](C)C

InChI

InChI=1S/C21H29N9O2/c1-4-28-15-22-18-19(23-16-6-5-7-17(14-16)30(31)32)24-21(25-20(18)28)29-12-10-27(11-13-29)9-8-26(2)3/h5-7,14-15H,4,8-13H2,1-3H3,(H,23,24,25)/p+1