methyl 6-[[1-(phenylmethyl)piperidin-1-ium-4-yl]carbamothioylamino]hexanoate

Systemtic Name: methyl 6-[[1-(phenylmethyl)piperidin-1-ium-4-yl]carbamothioylamino]hexanoate Openeye Name: methyl 6-[(1-benzylpiperidin-1-ium-4-yl)carbamothioylamino]hexanoate CAS Name: 6-[[[[1-(phenylmethyl)-4-piperidin-1-iumyl]amino]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[(1-benzylpiperidin-1-ium-4-yl)carbamothioylamino]hexanoate Traditional Name: 6-[(1-benzylpiperidin-1-ium-4-yl)thiocarbamoylamino]hexanoic acid methyl ester Formula: C20H32N3O2S+ MolecularWeight: 378.55198

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCCCNC(=S)NC1CC[NH+](CC1)CC2=CC=CC=C2

Isomeric SMILES

COC(=O)CCCCCNC(=S)NC1CC[NH+](CC1)CC2=CC=CC=C2

InChI

InChI=1S/C20H31N3O2S/c1-25-19(24)10-6-3-7-13-21-20(26)22-18-11-14-23(15-12-18)16-17-8-4-2-5-9-17/h2,4-5,8-9,18H,3,6-7,10-16H2,1H3,(H2,21,22,26)/p+1