methyl 6-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylcarbamothioylamino]hexanoate

Systemtic Name: methyl 6-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylcarbamothioylamino]hexanoate Openeye Name: methyl 6-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylcarbamothioylamino]hexanoate CAS Name: 6-[[[[4-(1-piperidin-1-iumylmethyl)phenyl]methylamino]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylcarbamothioylamino]hexanoate Traditional Name: 6-[[4-(piperidin-1-ium-1-ylmethyl)benzyl]thiocarbamoylamino]hexanoic acid methyl ester Formula: C21H34N3O2S+ MolecularWeight: 392.57856

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCCCNC(=S)NCC1=CC=C(C=C1)C[NH+]2CCCCC2

Isomeric SMILES

COC(=O)CCCCCNC(=S)NCC1=CC=C(C=C1)C[NH+]2CCCCC2

InChI

InChI=1S/C21H33N3O2S/c1-26-20(25)8-4-2-5-13-22-21(27)23-16-18-9-11-19(12-10-18)17-24-14-6-3-7-15-24/h9-12H,2-8,13-17H2,1H3,(H2,22,23,27)/p+1