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

Systemtic Name: 4-methylbenzenesulfonate; N-[(E)-2-(3-phenethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline Openeye Name: 4-methylbenzenesulfonate; N-[(E)-2-(3-phenethyl-1,3-benzoxazol-3-ium-2-yl)vinyl]aniline CAS Name: 4-methylbenzenesulfonate; N-[(E)-2-(3-phenethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline IUPAC Name: 4-methylbenzenesulfonate; N-[(E)-2-(3-phenethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline Traditional Name: [(E)-2-(3-phenethyl-1,3-benzoxazol-3-ium-2-yl)vinyl]-phenyl-amine tosylate Formula: C30H28N2O4S MolecularWeight: 512.61932

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)CC[N+]2=C(OC3=CC=CC=C32)C=CNC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)CC[N+]2=C(OC3=CC=CC=C32)/C=C/NC4=CC=CC=C4

InChI

InChI=1S/C23H20N2O.C7H8O3S/c1-3-9-19(10-4-1)16-18-25-21-13-7-8-14-22(21)26-23(25)15-17-24-20-11-5-2-6-12-20;1-6-2-4-7(5-3-6)11(8,9)10/h1-15,17H,16,18H2;2-5H,1H3,(H,8,9,10)