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

Systemtic Name: ethyl 4-(2-methylpropyl)-2-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanoylamino]thiophene-3-carboxylate Openeye Name: ethyl 4-isobutyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate CAS Name: 4-(2-methylpropyl)-2-[[1-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]ethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 4-(2-methylpropyl)-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate Traditional Name: 4-isobutyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylic acid ethyl ester Formula: C22H32N4O3S+2 MolecularWeight: 432.57948

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC=C1CC(C)C)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

CCOC(=O)C1=C(SC=C1CC(C)C)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3

InChI

InChI=1S/C22H30N4O3S/c1-4-29-22(28)20-17(13-16(2)3)15-30-21(20)24-19(27)14-25-9-11-26(12-10-25)18-7-5-6-8-23-18/h5-8,15-16H,4,9-14H2,1-3H3,(H,24,27)/p+2