N2-(4-ethoxyphenyl)-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitro-pyrimidine-2,4-diamine

Systemtic Name: N2-(4-ethoxyphenyl)-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitro-pyrimidine-2,4-diamine Openeye Name: N2-(4-ethoxyphenyl)-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitro-pyrimidine-2,4-diamine CAS Name: N2-(4-ethoxyphenyl)-6-(4-ethyl-1-piperazin-4-iumyl)-5-nitropyrimidine-2,4-diamine IUPAC Name: 2-N-(4-ethoxyphenyl)-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitropyrimidine-2,4-diamine Traditional Name: [4-amino-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitro-pyrimidin-2-yl]-p-phenetyl-amine Formula: C18H26N7O3+ MolecularWeight: 388.44414

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C2=C(C(=NC(=N2)NC3=CC=C(C=C3)OCC)N)[N+](=O)[O-]

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=C(C(=NC(=N2)NC3=CC=C(C=C3)OCC)N)[N+](=O)[O-]

InChI

InChI=1S/C18H25N7O3/c1-3-23-9-11-24(12-10-23)17-15(25(26)27)16(19)21-18(22-17)20-13-5-7-14(8-6-13)28-4-2/h5-8H,3-4,9-12H2,1-2H3,(H3,19,20,21,22)/p+1