methyl 5-[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylthiophene-3-carboxylate

Systemtic Name: methyl 5-[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylthiophene-3-carboxylate Openeye Name: methyl 5-[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxo-ethyl]piperazin-4-ium-1-yl]sulfonylthiophene-3-carboxylate CAS Name: 5-[[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-1-piperazin-4-iumyl]sulfonyl]-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]piperazin-4-ium-1-yl]sulfonylthiophene-3-carboxylate Traditional Name: 5-[4-[2-keto-2-[2-(3-methylphenoxy)ethylamino]ethyl]piperazin-4-ium-1-yl]sulfonylthiophene-3-carboxylic acid methyl ester Formula: C21H28N3O6S2+ MolecularWeight: 482.59352

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCCNC(=O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC(=CS3)C(=O)OC

Isomeric SMILES

CC1=CC(=CC=C1)OCCNC(=O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC(=CS3)C(=O)OC

InChI

InChI=1S/C21H27N3O6S2/c1-16-4-3-5-18(12-16)30-11-6-22-19(25)14-23-7-9-24(10-8-23)32(27,28)20-13-17(15-31-20)21(26)29-2/h3-5,12-13,15H,6-11,14H2,1-2H3,(H,22,25)/p+1