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

Systemtic Name: methyl 6-[[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]carbothioylamino]hexanoate Openeye Name: methyl 6-[[4-(4-pyridylmethyl)piperazin-4-ium-1-carbothioyl]amino]hexanoate CAS Name: 6-[[[4-(pyridin-4-ylmethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbothioyl]amino]hexanoate Traditional Name: 6-[[4-(4-pyridylmethyl)piperazin-4-ium-1-carbothioyl]amino]hexanoic acid methyl ester Formula: C18H29N4O2S+ MolecularWeight: 365.51346

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCCCNC(=S)N1CC[NH+](CC1)CC2=CC=NC=C2

Isomeric SMILES

COC(=O)CCCCCNC(=S)N1CC[NH+](CC1)CC2=CC=NC=C2

InChI

InChI=1S/C18H28N4O2S/c1-24-17(23)5-3-2-4-8-20-18(25)22-13-11-21(12-14-22)15-16-6-9-19-10-7-16/h6-7,9-10H,2-5,8,11-15H2,1H3,(H,20,25)/p+1