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

Systemtic Name: N2-(3-methylbutyl)-5-nitro-6-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyrimidine-2,4-diamine Openeye Name: 6-(4-benzylpiperazin-4-ium-1-yl)-N2-isopentyl-5-nitro-pyrimidine-2,4-diamine CAS Name: N2-(3-methylbutyl)-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-methylbutyl)-5-nitropyrimidine-2,4-diamine Traditional Name: [4-amino-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-pyrimidin-2-yl]-isoamyl-amine Formula: C20H30N7O2+ MolecularWeight: 400.4979

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCNC1=NC(=C(C(=N1)N)[N+](=O)[O-])N2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

CC(C)CCNC1=NC(=C(C(=N1)N)[N+](=O)[O-])N2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C20H29N7O2/c1-15(2)8-9-22-20-23-18(21)17(27(28)29)19(24-20)26-12-10-25(11-13-26)14-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H3,21,22,23,24)/p+1