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

Systemtic Name: dimethyl 5-[3-(azepan-1-ium-1-yl)propanoylamino]-3-methyl-thiophene-2,4-dicarboxylate Openeye Name: dimethyl 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 dimethyl ester IUPAC Name: dimethyl 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 dimethyl ester Formula: C18H27N2O5S+ MolecularWeight: 383.48238

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)OC)NC(=O)CC[NH+]2CCCCCC2)C(=O)OC

Isomeric SMILES

CC1=C(SC(=C1C(=O)OC)NC(=O)CC[NH+]2CCCCCC2)C(=O)OC

InChI

InChI=1S/C18H26N2O5S/c1-12-14(17(22)24-2)16(26-15(12)18(23)25-3)19-13(21)8-11-20-9-6-4-5-7-10-20/h4-11H2,1-3H3,(H,19,21)/p+1