N2-(3,4-dimethylphenyl)-5-nitro-6-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyrimidine-2,4-diamine

Systemtic Name: N2-(3,4-dimethylphenyl)-5-nitro-6-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyrimidine-2,4-diamine Openeye Name: 6-(4-benzylpiperazin-4-ium-1-yl)-N2-(3,4-dimethylphenyl)-5-nitro-pyrimidine-2,4-diamine CAS Name: N2-(3,4-dimethylphenyl)-5-nitro-6-[4-(phenylmethyl)-1-piperazin-4-iumyl]pyrimidine-2,4-diamine IUPAC Name: 6-(4-benzylpiperazin-4-ium-1-yl)-2-N-(3,4-dimethylphenyl)-5-nitropyrimidine-2,4-diamine Traditional Name: [4-amino-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-pyrimidin-2-yl]-(3,4-dimethylphenyl)amine Formula: C23H28N7O2+ MolecularWeight: 434.51412

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC2=NC(=C(C(=N2)N)[N+](=O)[O-])N3CC[NH+](CC3)CC4=CC=CC=C4)C

Isomeric SMILES

CC1=C(C=C(C=C1)NC2=NC(=C(C(=N2)N)[N+](=O)[O-])N3CC[NH+](CC3)CC4=CC=CC=C4)C

InChI

InChI=1S/C23H27N7O2/c1-16-8-9-19(14-17(16)2)25-23-26-21(24)20(30(31)32)22(27-23)29-12-10-28(11-13-29)15-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3,(H3,24,25,26,27)/p+1