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

Systemtic Name: dimethyl 2-[2-(4-pentan-3-ylpyridin-1-ium-1-yl)ethanoylamino]benzene-1,4-dicarboxylate Openeye Name: dimethyl 2-[[2-[4-(1-ethylpropyl)pyridin-1-ium-1-yl]acetyl]amino]benzene-1,4-dicarboxylate CAS Name: 2-[[1-oxo-2-(4-pentan-3-yl-1-pyridin-1-iumyl)ethyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 2-[[2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate Traditional Name: 2-[[2-[4-(1-ethylpropyl)pyridin-1-ium-1-yl]acetyl]amino]benzene-1,4-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=C(C=CC(=C2)C(=O)OC)C(=O)OC

Isomeric SMILES

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

InChI

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