dimethyl 5-[3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanoylamino]-3-methyl-thiophene-2,4-dicarboxylate

Systemtic Name: dimethyl 5-[3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanoylamino]-3-methyl-thiophene-2,4-dicarboxylate Openeye Name: dimethyl 5-[3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanoylamino]-3-methyl-thiophene-2,4-dicarboxylate CAS Name: 5-[[3-[4-(4-hydroxyphenyl)-1-piperazin-1-iumyl]-1-oxopropyl]amino]-3-methylthiophene-2,4-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate Traditional Name: 5-[3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanoylamino]-3-methyl-thiophene-2,4-dicarboxylic acid dimethyl ester Formula: C22H28N3O6S+ MolecularWeight: 462.53922

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)OC)NC(=O)CC[NH+]2CCN(CC2)C3=CC=C(C=C3)O)C(=O)OC

Isomeric SMILES

CC1=C(SC(=C1C(=O)OC)NC(=O)CC[NH+]2CCN(CC2)C3=CC=C(C=C3)O)C(=O)OC

InChI

InChI=1S/C22H27N3O6S/c1-14-18(21(28)30-2)20(32-19(14)22(29)31-3)23-17(27)8-9-24-10-12-25(13-11-24)15-4-6-16(26)7-5-15/h4-7,26H,8-13H2,1-3H3,(H,23,27)/p+1