ethyl 2-[3-(4-methylpiperidin-1-ium-1-yl)propanoylamino]-4-phenyl-thiophene-3-carboxylate

Systemtic Name: ethyl 2-[3-(4-methylpiperidin-1-ium-1-yl)propanoylamino]-4-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 2-[3-(4-methylpiperidin-1-ium-1-yl)propanoylamino]-4-phenyl-thiophene-3-carboxylate CAS Name: 2-[[3-(4-methyl-1-piperidin-1-iumyl)-1-oxopropyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[3-(4-methylpiperidin-1-ium-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate Traditional Name: 2-[3-(4-methylpiperidin-1-ium-1-yl)propanoylamino]-4-phenyl-thiophene-3-carboxylic acid ethyl ester Formula: C22H29N2O3S+ MolecularWeight: 401.54226

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)CC[NH+]3CCC(CC3)C

Isomeric SMILES

CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)CC[NH+]3CCC(CC3)C

InChI

InChI=1S/C22H28N2O3S/c1-3-27-22(26)20-18(17-7-5-4-6-8-17)15-28-21(20)23-19(25)11-14-24-12-9-16(2)10-13-24/h4-8,15-16H,3,9-14H2,1-2H3,(H,23,25)/p+1