methyl 2-[2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-ium-1-yl]ethanoylamino]benzoate

Systemtic Name: methyl 2-[2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-ium-1-yl]ethanoylamino]benzoate Openeye Name: methyl 2-[[2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-ium-1-yl]acetyl]amino]benzoate CAS Name: 2-[[2-[4-(4,6-dimethyl-2-pyrimidinyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-ium-1-yl]acetyl]amino]benzoate Traditional Name: 2-[[2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-ium-1-yl]acetyl]amino]benzoic acid methyl ester Formula: C20H26N5O3+ MolecularWeight: 384.45214

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)N2CC[NH+](CC2)CC(=O)NC3=CC=CC=C3C(=O)OC)C

Isomeric SMILES

CC1=CC(=NC(=N1)N2CC[NH+](CC2)CC(=O)NC3=CC=CC=C3C(=O)OC)C

InChI

InChI=1S/C20H25N5O3/c1-14-12-15(2)22-20(21-14)25-10-8-24(9-11-25)13-18(26)23-17-7-5-4-6-16(17)19(27)28-3/h4-7,12H,8-11,13H2,1-3H3,(H,23,26)/p+1