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

Systemtic Name: 2-[(E)-2-[4-(azepan-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide Openeye Name: 2-[(E)-2-[4-(azepan-1-yl)phenyl]vinyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide CAS Name: 2-[(E)-2-[4-(1-azepanyl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide IUPAC Name: 2-[(E)-2-[4-(azepan-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide Traditional Name: 2-[(E)-2-[4-(azepan-1-yl)phenyl]vinyl]-3-propargyl-1,3-benzothiazol-3-ium bromide Formula: C24H25BrN2S MolecularWeight: 453.4377

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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)N4CCCCCC4.[Br-]

Isomeric SMILES

C#CC[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)N4CCCCCC4.[Br-]

InChI

InChI=1S/C24H25N2S.BrH/c1-2-17-26-22-9-5-6-10-23(22)27-24(26)16-13-20-11-14-21(15-12-20)25-18-7-3-4-8-19-25;/h1,5-6,9-16H,3-4,7-8,17-19H2;1H/q+1;/p-1