dimethyl 5-[2-(4-pentan-3-ylpyridin-1-ium-1-yl)ethanoylamino]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[2-(4-pentan-3-ylpyridin-1-ium-1-yl)ethanoylamino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[2-[4-(1-ethylpropyl)pyridin-1-ium-1-yl]acetyl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[1-oxo-2-(4-pentan-3-yl-1-pyridin-1-iumyl)ethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[2-[4-(1-ethylpropyl)pyridin-1-ium-1-yl]acetyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C22H27N2O5+ MolecularWeight: 399.46018

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)C1=CC=[N+](C=C1)CC(=O)NC2=CC(=CC(=C2)C(=O)OC)C(=O)OC

Isomeric SMILES

CCC(CC)C1=CC=[N+](C=C1)CC(=O)NC2=CC(=CC(=C2)C(=O)OC)C(=O)OC

InChI

InChI=1S/C22H26N2O5/c1-5-15(6-2)16-7-9-24(10-8-16)14-20(25)23-19-12-17(21(26)28-3)11-18(13-19)22(27)29-4/h7-13,15H,5-6,14H2,1-4H3/p+1