2-[(E)-2-[4-(benzotriazol-2-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide

Systemtic Name: 2-[(E)-2-[4-(benzotriazol-2-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide Openeye Name: 2-[(E)-2-[4-(benzotriazol-2-yl)phenyl]vinyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide CAS Name: 2-[(E)-2-[4-(2-benzotriazolyl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide IUPAC Name: 2-[(E)-2-[4-(benzotriazol-2-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide Traditional Name: 2-[(E)-2-[4-(benzotriazol-2-yl)phenyl]vinyl]-3-propargyl-1,3-benzothiazol-3-ium bromide Formula: C24H17BrN4S MolecularWeight: 473.38758

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Descriptors Computed from Structure

Canonical SMILES:

C#CC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N4N=C5C=CC=CC5=N4.[Br-]

Isomeric SMILES

C#CC[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)N4N=C5C=CC=CC5=N4.[Br-]

InChI

InChI=1S/C24H17N4S.BrH/c1-2-17-27-22-9-5-6-10-23(22)29-24(27)16-13-18-11-14-19(15-12-18)28-25-20-7-3-4-8-21(20)26-28;/h1,3-16H,17H2;1H/q+1;/p-1