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

Systemtic Name: ethyl 2-[3-(azepan-1-ium-1-yl)propanoylamino]-4-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 2-[3-(azepan-1-ium-1-yl)propanoylamino]-4-phenyl-thiophene-3-carboxylate CAS Name: 2-[[3-(1-azepan-1-iumyl)-1-oxopropyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[3-(azepan-1-ium-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate Traditional Name: 2-[3-(azepan-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+]3CCCCCC3

Isomeric SMILES

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

InChI

InChI=1S/C22H28N2O3S/c1-2-27-22(26)20-18(17-10-6-5-7-11-17)16-28-21(20)23-19(25)12-15-24-13-8-3-4-9-14-24/h5-7,10-11,16H,2-4,8-9,12-15H2,1H3,(H,23,25)/p+1