methyl 2-methoxy-5-[(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)methyl]benzoate

Systemtic Name: methyl 2-methoxy-5-[(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)methyl]benzoate Openeye Name: methyl 2-methoxy-5-[(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)methyl]benzoate CAS Name: 2-methoxy-5-[[[[3-(4-morpholin-4-iumyl)propylamino]-sulfanylidenemethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 2-methoxy-5-[(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)methyl]benzoate Traditional Name: 2-methoxy-5-[(3-morpholin-4-ium-4-ylpropylthiocarbamoylamino)methyl]benzoic acid methyl ester Formula: C18H28N3O4S+ MolecularWeight: 382.49762

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CNC(=S)NCCC[NH+]2CCOCC2)C(=O)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CNC(=S)NCCC[NH+]2CCOCC2)C(=O)OC

InChI

InChI=1S/C18H27N3O4S/c1-23-16-5-4-14(12-15(16)17(22)24-2)13-20-18(26)19-6-3-7-21-8-10-25-11-9-21/h4-5,12H,3,6-11,13H2,1-2H3,(H2,19,20,26)/p+1