diethyl 5-[3-(azepan-1-ium-1-yl)propanoylamino]-3-methyl-thiophene-2,4-dicarboxylate

Systemtic Name: diethyl 5-[3-(azepan-1-ium-1-yl)propanoylamino]-3-methyl-thiophene-2,4-dicarboxylate Openeye Name: diethyl 5-[3-(azepan-1-ium-1-yl)propanoylamino]-3-methyl-thiophene-2,4-dicarboxylate CAS Name: 5-[[3-(1-azepan-1-iumyl)-1-oxopropyl]amino]-3-methylthiophene-2,4-dicarboxylic acid diethyl ester IUPAC Name: diethyl 5-[3-(azepan-1-ium-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate Traditional Name: 5-[3-(azepan-1-ium-1-yl)propanoylamino]-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester Formula: C20H31N2O5S+ MolecularWeight: 411.53554

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)CC[NH+]2CCCCCC2

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)CC[NH+]2CCCCCC2

InChI

InChI=1S/C20H30N2O5S/c1-4-26-19(24)16-14(3)17(20(25)27-5-2)28-18(16)21-15(23)10-13-22-11-8-6-7-9-12-22/h4-13H2,1-3H3,(H,21,23)/p+1