N2,N2-diethyl-5-nitro-6-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyrimidine-2,4-diamine

Systemtic Name: N2,N2-diethyl-5-nitro-6-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyrimidine-2,4-diamine Openeye Name: 6-(4-benzylpiperazin-4-ium-1-yl)-N2,N2-diethyl-5-nitro-pyrimidine-2,4-diamine CAS Name: N2,N2-diethyl-5-nitro-6-[4-(phenylmethyl)-1-piperazin-4-iumyl]pyrimidine-2,4-diamine IUPAC Name: 6-(4-benzylpiperazin-4-ium-1-yl)-2-N,2-N-diethyl-5-nitropyrimidine-2,4-diamine Traditional Name: [4-amino-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-pyrimidin-2-yl]-diethyl-amine Formula: C19H28N7O2+ MolecularWeight: 386.47132

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=NC(=C(C(=N1)N)[N+](=O)[O-])N2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

CCN(CC)C1=NC(=C(C(=N1)N)[N+](=O)[O-])N2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C19H27N7O2/c1-3-24(4-2)19-21-17(20)16(26(27)28)18(22-19)25-12-10-23(11-13-25)14-15-8-6-5-7-9-15/h5-9H,3-4,10-14H2,1-2H3,(H2,20,21,22)/p+1