ethyl 2-[3-(azepan-1-ium-1-yl)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate

Systemtic Name: ethyl 2-[3-(azepan-1-ium-1-yl)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate Openeye Name: ethyl 2-[3-(azepan-1-ium-1-yl)propanoylamino]-4-(p-tolyl)thiophene-3-carboxylate CAS Name: 2-[[3-(1-azepan-1-iumyl)-1-oxopropyl]amino]-4-(4-methylphenyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[3-(azepan-1-ium-1-yl)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate Traditional Name: 2-[3-(azepan-1-ium-1-yl)propanoylamino]-4-(p-tolyl)thiophene-3-carboxylic acid ethyl ester Formula: C23H31N2O3S+ MolecularWeight: 415.56884

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)C)NC(=O)CC[NH+]3CCCCCC3

Isomeric SMILES

CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)C)NC(=O)CC[NH+]3CCCCCC3

InChI

InChI=1S/C23H30N2O3S/c1-3-28-23(27)21-19(18-10-8-17(2)9-11-18)16-29-22(21)24-20(26)12-15-25-13-6-4-5-7-14-25/h8-11,16H,3-7,12-15H2,1-2H3,(H,24,26)/p+1