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

Systemtic Name: ethyl 2-[2-[4-(azepan-1-ylcarbonyl)piperidin-1-ium-1-yl]ethanoylamino]thiophene-3-carboxylate Openeye Name: ethyl 2-[[2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate CAS Name: 2-[[2-[4-[1-azepanyl(oxo)methyl]-1-piperidin-1-iumyl]-1-oxoethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate Traditional Name: 2-[[2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylic acid ethyl ester Formula: C21H32N3O4S+ MolecularWeight: 422.56148

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC=C1)NC(=O)C[NH+]2CCC(CC2)C(=O)N3CCCCCC3

Isomeric SMILES

CCOC(=O)C1=C(SC=C1)NC(=O)C[NH+]2CCC(CC2)C(=O)N3CCCCCC3

InChI

InChI=1S/C21H31N3O4S/c1-2-28-21(27)17-9-14-29-19(17)22-18(25)15-23-12-7-16(8-13-23)20(26)24-10-5-3-4-6-11-24/h9,14,16H,2-8,10-13,15H2,1H3,(H,22,25)/p+1