tert-butyl 2-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]sulfanylethanoate

Systemtic Name: tert-butyl 2-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]sulfanylethanoate Openeye Name: tert-butyl 2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridyl]sulfanyl]acetate CAS Name: 2-[[5-[(4-methyl-1-piperazin-4-iumyl)sulfonyl]-2-pyridinyl]thio]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]sulfanylacetate Traditional Name: 2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridyl]thio]acetic acid tert-butyl ester Formula: C16H26N3O4S2+ MolecularWeight: 388.52534

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)CSC1=NC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)C

Isomeric SMILES

CC(C)(C)OC(=O)CSC1=NC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)C

InChI

InChI=1S/C16H25N3O4S2/c1-16(2,3)23-15(20)12-24-14-6-5-13(11-17-14)25(21,22)19-9-7-18(4)8-10-19/h5-6,11H,7-10,12H2,1-4H3/p+1