[2-[(1-morpholin-4-ium-4-ylcyclohexyl)methylamino]-2-oxidanylidene-ethyl] 4-methylsulfanylbenzoate

Systemtic Name: [2-[(1-morpholin-4-ium-4-ylcyclohexyl)methylamino]-2-oxidanylidene-ethyl] 4-methylsulfanylbenzoate Openeye Name: [2-[(1-morpholin-4-ium-4-ylcyclohexyl)methylamino]-2-oxo-ethyl] 4-methylsulfanylbenzoate CAS Name: 4-(methylthio)benzoic acid [2-[[1-(4-morpholin-4-iumyl)cyclohexyl]methylamino]-2-oxoethyl] ester IUPAC Name: [2-[(1-morpholin-4-ium-4-ylcyclohexyl)methylamino]-2-oxoethyl] 4-methylsulfanylbenzoate Traditional Name: 4-(methylthio)benzoic acid [2-keto-2-[(1-morpholin-4-ium-4-ylcyclohexyl)methylamino]ethyl] ester Formula: C21H31N2O4S+ MolecularWeight: 407.54684

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C(=O)OCC(=O)NCC2(CCCCC2)[NH+]3CCOCC3

Isomeric SMILES

CSC1=CC=C(C=C1)C(=O)OCC(=O)NCC2(CCCCC2)[NH+]3CCOCC3

InChI

InChI=1S/C21H30N2O4S/c1-28-18-7-5-17(6-8-18)20(25)27-15-19(24)22-16-21(9-3-2-4-10-21)23-11-13-26-14-12-23/h5-8H,2-4,9-16H2,1H3,(H,22,24)/p+1