2-[4-[(4,5-dimethoxy-2-nitro-phenyl)methyl]piperazin-4-ium-1-yl]pyrimidine

Systemtic Name: 2-[4-[(4,5-dimethoxy-2-nitro-phenyl)methyl]piperazin-4-ium-1-yl]pyrimidine Openeye Name: 2-[4-[(4,5-dimethoxy-2-nitro-phenyl)methyl]piperazin-4-ium-1-yl]pyrimidine CAS Name: 2-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1-piperazin-4-iumyl]pyrimidine IUPAC Name: 2-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-4-ium-1-yl]pyrimidine Traditional Name: 2-[4-(4,5-dimethoxy-2-nitro-benzyl)piperazin-4-ium-1-yl]pyrimidine Formula: C17H22N5O4+ MolecularWeight: 360.38768

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)C[NH+]2CCN(CC2)C3=NC=CC=N3)[N+](=O)[O-])OC

Isomeric SMILES

COC1=C(C=C(C(=C1)C[NH+]2CCN(CC2)C3=NC=CC=N3)[N+](=O)[O-])OC

InChI

InChI=1S/C17H21N5O4/c1-25-15-10-13(14(22(23)24)11-16(15)26-2)12-20-6-8-21(9-7-20)17-18-4-3-5-19-17/h3-5,10-11H,6-9,12H2,1-2H3/p+1