3-[[4-azanyl-5-nitro-6-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyrimidin-2-yl]amino]propyl-dimethyl-azanium

Systemtic Name: 3-[[4-azanyl-5-nitro-6-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyrimidin-2-yl]amino]propyl-dimethyl-azanium Openeye Name: 3-[[4-amino-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-pyrimidin-2-yl]amino]propyl-dimethyl-ammonium CAS Name: 3-[[4-amino-5-nitro-6-[4-(phenylmethyl)-1-piperazin-4-iumyl]-2-pyrimidinyl]amino]propyl-dimethylammonium IUPAC Name: 3-[[4-amino-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium Traditional Name: 3-[[4-amino-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-pyrimidin-2-yl]amino]propyl-dimethyl-ammonium Formula: C20H32N8O2+2 MolecularWeight: 416.52048

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CCCNC1=NC(=C(C(=N1)N)[N+](=O)[O-])N2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

C[NH+](C)CCCNC1=NC(=C(C(=N1)N)[N+](=O)[O-])N2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C20H30N8O2/c1-25(2)10-6-9-22-20-23-18(21)17(28(29)30)19(24-20)27-13-11-26(12-14-27)15-16-7-4-3-5-8-16/h3-5,7-8H,6,9-15H2,1-2H3,(H3,21,22,23,24)/p+2