dimethyl 5-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylbenzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylbenzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[4-[2-(azepan-1-yl)-2-oxo-ethyl]piperazin-4-ium-1-yl]sulfonylbenzene-1,3-dicarboxylate CAS Name: 5-[[4-[2-(1-azepanyl)-2-oxoethyl]-1-piperazin-4-iumyl]sulfonyl]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-4-ium-1-yl]sulfonylbenzene-1,3-dicarboxylate Traditional Name: 5-[4-[2-(azepan-1-yl)-2-keto-ethyl]piperazin-4-ium-1-yl]sulfonylbenzene-1,3-dicarboxylic acid dimethyl ester Formula: C22H32N3O7S+ MolecularWeight: 482.57038

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)N3CCCCCC3)C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)N3CCCCCC3)C(=O)OC

InChI

InChI=1S/C22H31N3O7S/c1-31-21(27)17-13-18(22(28)32-2)15-19(14-17)33(29,30)25-11-9-23(10-12-25)16-20(26)24-7-5-3-4-6-8-24/h13-15H,3-12,16H2,1-2H3/p+1