ethyl 3-[2-[4-(azepan-1-ylcarbonyl)piperidin-1-ium-1-yl]ethanoylamino]-5-phenyl-thiophene-2-carboxylate

Systemtic Name: ethyl 3-[2-[4-(azepan-1-ylcarbonyl)piperidin-1-ium-1-yl]ethanoylamino]-5-phenyl-thiophene-2-carboxylate Openeye Name: ethyl 3-[[2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]acetyl]amino]-5-phenyl-thiophene-2-carboxylate CAS Name: 3-[[2-[4-[1-azepanyl(oxo)methyl]-1-piperidin-1-iumyl]-1-oxoethyl]amino]-5-phenyl-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 3-[[2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]acetyl]amino]-5-phenylthiophene-2-carboxylate Traditional Name: 3-[[2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]acetyl]amino]-5-phenyl-thiophene-2-carboxylic acid ethyl ester Formula: C27H36N3O4S+ MolecularWeight: 498.65744

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C=C(S1)C2=CC=CC=C2)NC(=O)C[NH+]3CCC(CC3)C(=O)N4CCCCCC4

Isomeric SMILES

CCOC(=O)C1=C(C=C(S1)C2=CC=CC=C2)NC(=O)C[NH+]3CCC(CC3)C(=O)N4CCCCCC4

InChI

InChI=1S/C27H35N3O4S/c1-2-34-27(33)25-22(18-23(35-25)20-10-6-5-7-11-20)28-24(31)19-29-16-12-21(13-17-29)26(32)30-14-8-3-4-9-15-30/h5-7,10-11,18,21H,2-4,8-9,12-17,19H2,1H3,(H,28,31)/p+1