methyl 6-[(4-pyridin-1-ium-4-ylpiperazin-1-yl)carbothioylamino]hexanoate

Systemtic Name: methyl 6-[(4-pyridin-1-ium-4-ylpiperazin-1-yl)carbothioylamino]hexanoate Openeye Name: methyl 6-[(4-pyridin-1-ium-4-ylpiperazine-1-carbothioyl)amino]hexanoate CAS Name: 6-[[[4-(4-pyridin-1-iumyl)-1-piperazinyl]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[(4-pyridin-1-ium-4-ylpiperazine-1-carbothioyl)amino]hexanoate Traditional Name: 6-[(4-pyridin-1-ium-4-ylpiperazine-1-carbothioyl)amino]hexanoic acid methyl ester Formula: C17H27N4O2S+ MolecularWeight: 351.48688

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCCCNC(=S)N1CCN(CC1)C2=CC=[NH+]C=C2

Isomeric SMILES

COC(=O)CCCCCNC(=S)N1CCN(CC1)C2=CC=[NH+]C=C2

InChI

InChI=1S/C17H26N4O2S/c1-23-16(22)5-3-2-4-8-19-17(24)21-13-11-20(12-14-21)15-6-9-18-10-7-15/h6-7,9-10H,2-5,8,11-14H2,1H3,(H,19,24)/p+1