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

Systemtic Name: ethyl 2-[2-(azepan-1-ium-1-yl)ethanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate Openeye Name: ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-(p-tolyl)thiophene-3-carboxylate CAS Name: 2-[[2-(1-azepan-1-iumyl)-1-oxoethyl]amino]-4-(4-methylphenyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate Traditional Name: 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-(p-tolyl)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=C(C=C2)C)NC(=O)C[NH+]3CCCCCC3

Isomeric SMILES

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

InChI

InChI=1S/C22H28N2O3S/c1-3-27-22(26)20-18(17-10-8-16(2)9-11-17)15-28-21(20)23-19(25)14-24-12-6-4-5-7-13-24/h8-11,15H,3-7,12-14H2,1-2H3,(H,23,25)/p+1