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

Systemtic Name: ethyl 4,5-dimethyl-2-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanoylamino]thiophene-3-carboxylate Openeye Name: ethyl 4,5-dimethyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate CAS Name: 4,5-dimethyl-2-[[1-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]ethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 4,5-dimethyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate Traditional Name: 4,5-dimethyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylic acid ethyl ester Formula: C20H28N4O3S+2 MolecularWeight: 404.52632

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1C)C)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C)C)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3

InChI

InChI=1S/C20H26N4O3S/c1-4-27-20(26)18-14(2)15(3)28-19(18)22-17(25)13-23-9-11-24(12-10-23)16-7-5-6-8-21-16/h5-8H,4,9-13H2,1-3H3,(H,22,25)/p+2