methyl 6-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylcarbamothioylamino]hexanoate

Systemtic Name: methyl 6-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylcarbamothioylamino]hexanoate Openeye Name: methyl 6-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylcarbamothioylamino]hexanoate CAS Name: 6-[[[[2-(1-pyrrolidin-1-iumylmethyl)phenyl]methylamino]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylcarbamothioylamino]hexanoate Traditional Name: 6-[[2-(pyrrolidin-1-ium-1-ylmethyl)benzyl]thiocarbamoylamino]hexanoic acid methyl ester Formula: C20H32N3O2S+ MolecularWeight: 378.55198

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCCCNC(=S)NCC1=CC=CC=C1C[NH+]2CCCC2

Isomeric SMILES

COC(=O)CCCCCNC(=S)NCC1=CC=CC=C1C[NH+]2CCCC2

InChI

InChI=1S/C20H31N3O2S/c1-25-19(24)11-3-2-6-12-21-20(26)22-15-17-9-4-5-10-18(17)16-23-13-7-8-14-23/h4-5,9-10H,2-3,6-8,11-16H2,1H3,(H2,21,22,26)/p+1