methyl 4-[2-(4-aminocarbonyl-4-piperidin-1-ium-1-yl-piperidin-1-ium-1-yl)ethanoylamino]benzoate

Systemtic Name: methyl 4-[2-(4-aminocarbonyl-4-piperidin-1-ium-1-yl-piperidin-1-ium-1-yl)ethanoylamino]benzoate Openeye Name: methyl 4-[[2-(4-carbamoyl-4-piperidin-1-ium-1-yl-piperidin-1-ium-1-yl)acetyl]amino]benzoate CAS Name: 4-[[2-[4-carbamoyl-4-(1-piperidin-1-iumyl)-1-piperidin-1-iumyl]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-(4-carbamoyl-4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)acetyl]amino]benzoate Traditional Name: 4-[[2-(4-carbamoyl-4-piperidin-1-ium-1-yl-piperidin-1-ium-1-yl)acetyl]amino]benzoic acid methyl ester Formula: C21H32N4O4+2 MolecularWeight: 404.50318

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=O)C[NH+]2CCC(CC2)(C(=O)N)[NH+]3CCCCC3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=O)C[NH+]2CCC(CC2)(C(=O)N)[NH+]3CCCCC3

InChI

InChI=1S/C21H30N4O4/c1-29-19(27)16-5-7-17(8-6-16)23-18(26)15-24-13-9-21(10-14-24,20(22)28)25-11-3-2-4-12-25/h5-8H,2-4,9-15H2,1H3,(H2,22,28)(H,23,26)/p+2