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

Systemtic Name: ethyl 2-[2-(azepan-1-ium-1-yl)ethanoylamino]-4-(4-phenylphenyl)thiophene-3-carboxylate Openeye Name: ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-(4-phenylphenyl)thiophene-3-carboxylate CAS Name: 2-[[2-(1-azepan-1-iumyl)-1-oxoethyl]amino]-4-(4-phenylphenyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-(4-phenylphenyl)thiophene-3-carboxylate Traditional Name: 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-(4-phenylphenyl)thiophene-3-carboxylic acid ethyl ester Formula: C27H31N2O3S+ MolecularWeight: 463.61164

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)C3=CC=CC=C3)NC(=O)C[NH+]4CCCCCC4

Isomeric SMILES

CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)C3=CC=CC=C3)NC(=O)C[NH+]4CCCCCC4

InChI

InChI=1S/C27H30N2O3S/c1-2-32-27(31)25-23(22-14-12-21(13-15-22)20-10-6-5-7-11-20)19-33-26(25)28-24(30)18-29-16-8-3-4-9-17-29/h5-7,10-15,19H,2-4,8-9,16-18H2,1H3,(H,28,30)/p+1