N4-cyclohexyl-5-nitro-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyrimidine-4,6-diamine

Systemtic Name: N4-cyclohexyl-5-nitro-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyrimidine-4,6-diamine Openeye Name: 2-(4-benzylpiperazin-4-ium-1-yl)-N4-cyclohexyl-5-nitro-pyrimidine-4,6-diamine CAS Name: N4-cyclohexyl-5-nitro-2-[4-(phenylmethyl)-1-piperazin-4-iumyl]pyrimidine-4,6-diamine IUPAC Name: 2-(4-benzylpiperazin-4-ium-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine Traditional Name: [6-amino-2-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-pyrimidin-4-yl]-cyclohexyl-amine Formula: C21H30N7O2+ MolecularWeight: 412.5086

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)NC2=NC(=NC(=C2[N+](=O)[O-])N)N3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

C1CCC(CC1)NC2=NC(=NC(=C2[N+](=O)[O-])N)N3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C21H29N7O2/c22-19-18(28(29)30)20(23-17-9-5-2-6-10-17)25-21(24-19)27-13-11-26(12-14-27)15-16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-15H2,(H3,22,23,24,25)/p+1