methyl 4-methyl-3-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanoylamino]benzoate

Systemtic Name: methyl 4-methyl-3-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanoylamino]benzoate Openeye Name: methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate CAS Name: 4-methyl-3-[[1-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]ethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate Traditional Name: 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoic acid methyl ester Formula: C20H26N4O3+2 MolecularWeight: 370.44544

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OC)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OC)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3

InChI

InChI=1S/C20H24N4O3/c1-15-6-7-16(20(26)27-2)13-17(15)22-19(25)14-23-9-11-24(12-10-23)18-5-3-4-8-21-18/h3-8,13H,9-12,14H2,1-2H3,(H,22,25)/p+2