2-[(E)-2-ethoxybut-1-enyl]-3-methyl-5-phenyl-1,3-benzoxazol-3-ium; 4-methylbenzenesulfonate

Systemtic Name: 2-[(E)-2-ethoxybut-1-enyl]-3-methyl-5-phenyl-1,3-benzoxazol-3-ium; 4-methylbenzenesulfonate Openeye Name: 2-[(E)-2-ethoxybut-1-enyl]-3-methyl-5-phenyl-1,3-benzoxazol-3-ium; 4-methylbenzenesulfonate CAS Name: 2-[(E)-2-ethoxybut-1-enyl]-3-methyl-5-phenyl-1,3-benzoxazol-3-ium; 4-methylbenzenesulfonate IUPAC Name: 2-[(E)-2-ethoxybut-1-enyl]-3-methyl-5-phenyl-1,3-benzoxazol-3-ium; 4-methylbenzenesulfonate Traditional Name: 2-[(E)-2-ethoxybut-1-enyl]-3-methyl-5-phenyl-1,3-benzoxazol-3-ium tosylate Formula: C27H29NO5S MolecularWeight: 479.58786

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)C)OCC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC/C(=C\C1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)C)/OCC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C20H22NO2.C7H8O3S/c1-4-17(22-5-2)14-20-21(3)18-13-16(11-12-19(18)23-20)15-9-7-6-8-10-15;1-6-2-4-7(5-3-6)11(8,9)10/h6-14H,4-5H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b17-14+;