[4-(5-methyl-1,3-benzoxazol-2-yl)-2-(morpholin-4-ium-4-ylmethyl)phenyl] ethanesulfonate

Systemtic Name: [4-(5-methyl-1,3-benzoxazol-2-yl)-2-(morpholin-4-ium-4-ylmethyl)phenyl] ethanesulfonate Openeye Name: [4-(5-methyl-1,3-benzoxazol-2-yl)-2-(morpholin-4-ium-4-ylmethyl)phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [4-(5-methyl-1,3-benzoxazol-2-yl)-2-(4-morpholin-4-iumylmethyl)phenyl] ester IUPAC Name: [4-(5-methyl-1,3-benzoxazol-2-yl)-2-(morpholin-4-ium-4-ylmethyl)phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [4-(5-methyl-1,3-benzoxazol-2-yl)-2-(morpholin-4-ium-4-ylmethyl)phenyl] ester Formula: C21H25N2O5S+ MolecularWeight: 417.4986

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)OC1=C(C=C(C=C1)C2=NC3=C(O2)C=CC(=C3)C)C[NH+]4CCOCC4

Isomeric SMILES

CCS(=O)(=O)OC1=C(C=C(C=C1)C2=NC3=C(O2)C=CC(=C3)C)C[NH+]4CCOCC4

InChI

InChI=1S/C21H24N2O5S/c1-3-29(24,25)28-19-7-5-16(13-17(19)14-23-8-10-26-11-9-23)21-22-18-12-15(2)4-6-20(18)27-21/h4-7,12-13H,3,8-11,14H2,1-2H3/p+1