ethyl 5-propan-2-yl-2-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanoylamino]thiophene-3-carboxylate

Systemtic Name: ethyl 5-propan-2-yl-2-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanoylamino]thiophene-3-carboxylate Openeye Name: ethyl 5-isopropyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate CAS Name: 2-[[1-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]ethyl]amino]-5-propan-2-yl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-propan-2-yl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate Traditional Name: 5-isopropyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylic acid ethyl ester Formula: C21H30N4O3S+2 MolecularWeight: 418.5529

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)C(C)C)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)C(C)C)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3

InChI

InChI=1S/C21H28N4O3S/c1-4-28-21(27)16-13-17(15(2)3)29-20(16)23-19(26)14-24-9-11-25(12-10-24)18-7-5-6-8-22-18/h5-8,13,15H,4,9-12,14H2,1-3H3,(H,23,26)/p+2