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

Systemtic Name: N2-(3-methoxypropyl)-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-methoxypropyl)-5-nitro-pyrimidine-2,4-diamine CAS Name: N2-(3-methoxypropyl)-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-methoxypropyl)-5-nitropyrimidine-2,4-diamine Traditional Name: [4-amino-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-pyrimidin-2-yl]-(3-methoxypropyl)amine Formula: C19H28N7O3+ MolecularWeight: 402.47072

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Descriptors Computed from Structure

Canonical SMILES:

COCCCNC1=NC(=C(C(=N1)N)[N+](=O)[O-])N2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

COCCCNC1=NC(=C(C(=N1)N)[N+](=O)[O-])N2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C19H27N7O3/c1-29-13-5-8-21-19-22-17(20)16(26(27)28)18(23-19)25-11-9-24(10-12-25)14-15-6-3-2-4-7-15/h2-4,6-7H,5,8-14H2,1H3,(H3,20,21,22,23)/p+1