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

Systemtic Name: N-(3-ethyl-2-methyl-1,3-benzoxazol-3-ium-5-yl)prop-2-enamide; 4-methylbenzenesulfonate Openeye Name: N-(3-ethyl-2-methyl-1,3-benzoxazol-3-ium-5-yl)prop-2-enamide; 4-methylbenzenesulfonate CAS Name: N-(3-ethyl-2-methyl-1,3-benzoxazol-3-ium-5-yl)-2-propenamide; 4-methylbenzenesulfonate IUPAC Name: N-(3-ethyl-2-methyl-1,3-benzoxazol-3-ium-5-yl)prop-2-enamide; 4-methylbenzenesulfonate Traditional Name: N-(3-ethyl-2-methyl-1,3-benzoxazol-3-ium-5-yl)acrylamide tosylate Formula: C20H22N2O5S MolecularWeight: 402.46408

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H14N2O2.C7H8O3S/c1-4-13(16)14-10-6-7-12-11(8-10)15(5-2)9(3)17-12;1-6-2-4-7(5-3-6)11(8,9)10/h4,6-8H,1,5H2,2-3H3;2-5H,1H3,(H,8,9,10)