N-[(E)-2-(3-ethyl-5-iodanyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline; 4-methylbenzenesulfonate

Systemtic Name: N-[(E)-2-(3-ethyl-5-iodanyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline; 4-methylbenzenesulfonate Openeye Name: N-[(E)-2-(3-ethyl-5-iodo-1,3-benzoxazol-3-ium-2-yl)vinyl]aniline; 4-methylbenzenesulfonate CAS Name: N-[(E)-2-(3-ethyl-5-iodo-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline; 4-methylbenzenesulfonate IUPAC Name: N-[(E)-2-(3-ethyl-5-iodo-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline; 4-methylbenzenesulfonate Traditional Name: [(E)-2-(3-ethyl-5-iodo-1,3-benzoxazol-3-ium-2-yl)vinyl]-phenyl-amine tosylate Formula: C24H23IN2O4S MolecularWeight: 562.41989

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(OC2=C1C=C(C=C2)I)C=CNC3=CC=CC=C3.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(OC2=C1C=C(C=C2)I)/C=C/NC3=CC=CC=C3.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C17H15IN2O.C7H8O3S/c1-2-20-15-12-13(18)8-9-16(15)21-17(20)10-11-19-14-6-4-3-5-7-14;1-6-2-4-7(5-3-6)11(8,9)10/h3-12H,2H2,1H3;2-5H,1H3,(H,8,9,10)