dimethyl 5-[2-[4-(azepan-1-ylcarbonyl)piperidin-1-ium-1-yl]ethanoylamino]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[2-[4-(azepan-1-ylcarbonyl)piperidin-1-ium-1-yl]ethanoylamino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]acetyl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[2-[4-[1-azepanyl(oxo)methyl]-1-piperidin-1-iumyl]-1-oxoethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]acetyl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]acetyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C24H34N3O6+ MolecularWeight: 460.54326

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NC(=O)C[NH+]2CCC(CC2)C(=O)N3CCCCCC3)C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC(=O)C[NH+]2CCC(CC2)C(=O)N3CCCCCC3)C(=O)OC

InChI

InChI=1S/C24H33N3O6/c1-32-23(30)18-13-19(24(31)33-2)15-20(14-18)25-21(28)16-26-11-7-17(8-12-26)22(29)27-9-5-3-4-6-10-27/h13-15,17H,3-12,16H2,1-2H3,(H,25,28)/p+1