N-(3-ethyl-2-methyl-1,3-benzoxazol-3-ium-5-yl)ethanesulfonamide; 4-methylbenzenesulfonate

Systemtic Name: N-(3-ethyl-2-methyl-1,3-benzoxazol-3-ium-5-yl)ethanesulfonamide; 4-methylbenzenesulfonate Openeye Name: N-(3-ethyl-2-methyl-1,3-benzoxazol-3-ium-5-yl)ethanesulfonamide; 4-methylbenzenesulfonate CAS Name: N-(3-ethyl-2-methyl-1,3-benzoxazol-3-ium-5-yl)ethanesulfonamide; 4-methylbenzenesulfonate IUPAC Name: N-(3-ethyl-2-methyl-1,3-benzoxazol-3-ium-5-yl)ethanesulfonamide; 4-methylbenzenesulfonate Traditional Name: N-(3-ethyl-2-methyl-1,3-benzoxazol-3-ium-5-yl)ethanesulfonamide tosylate Formula: C19H24N2O6S2 MolecularWeight: 440.53366

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(OC2=C1C=C(C=C2)NS(=O)(=O)CC)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(OC2=C1C=C(C=C2)NS(=O)(=O)CC)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C12H17N2O3S.C7H8O3S/c1-4-14-9(3)17-12-7-6-10(8-11(12)14)13-18(15,16)5-2;1-6-2-4-7(5-3-6)11(8,9)10/h6-8,13H,4-5H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1