dimethyl 5-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzene-1,3-dicarboxylate CAS Name: 5-[[[3-(4-morpholin-4-iumyl)propylamino]-sulfanylidenemethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzene-1,3-dicarboxylate Traditional Name: 5-(3-morpholin-4-ium-4-ylpropylthiocarbamoylamino)benzene-1,3-dicarboxylic acid dimethyl ester Formula: C18H26N3O5S+ MolecularWeight: 396.48114

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NC(=S)NCCC[NH+]2CCOCC2)C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC(=S)NCCC[NH+]2CCOCC2)C(=O)OC

InChI

InChI=1S/C18H25N3O5S/c1-24-16(22)13-10-14(17(23)25-2)12-15(11-13)20-18(27)19-4-3-5-21-6-8-26-9-7-21/h10-12H,3-9H2,1-2H3,(H2,19,20,27)/p+1