methyl 6-[[4-[2-(tert-butylamino)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]carbothioylamino]hexanoate

Systemtic Name: methyl 6-[[4-[2-(tert-butylamino)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]carbothioylamino]hexanoate Openeye Name: methyl 6-[[4-[2-(tert-butylamino)-2-oxo-ethyl]piperazin-4-ium-1-carbothioyl]amino]hexanoate CAS Name: 6-[[[4-[2-(tert-butylamino)-2-oxoethyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-carbothioyl]amino]hexanoate Traditional Name: 6-[[4-[2-(tert-butylamino)-2-keto-ethyl]piperazin-4-ium-1-carbothioyl]amino]hexanoic acid methyl ester Formula: C18H35N4O3S+ MolecularWeight: 387.5605

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCN(CC1)C(=S)NCCCCCC(=O)OC

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCN(CC1)C(=S)NCCCCCC(=O)OC

InChI

InChI=1S/C18H34N4O3S/c1-18(2,3)20-15(23)14-21-10-12-22(13-11-21)17(26)19-9-7-5-6-8-16(24)25-4/h5-14H2,1-4H3,(H,19,26)(H,20,23)/p+1