3-prop-2-ynyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1,3-benzothiazol-3-ium bromide

Systemtic Name: 3-prop-2-ynyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1,3-benzothiazol-3-ium bromide Openeye Name: 3-prop-2-ynyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)vinyl]-1,3-benzothiazol-3-ium bromide CAS Name: 3-prop-2-ynyl-2-[(E)-2-[4-(1-pyrrolidinyl)phenyl]ethenyl]-1,3-benzothiazol-3-ium bromide IUPAC Name: 3-prop-2-ynyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1,3-benzothiazol-3-ium bromide Traditional Name: 3-propargyl-2-[(E)-2-(4-pyrrolidinophenyl)vinyl]-1,3-benzothiazol-3-ium bromide Formula: C22H21BrN2S MolecularWeight: 425.38454

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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)N4CCCC4.[Br-]

Isomeric SMILES

C#CC[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)N4CCCC4.[Br-]

InChI

InChI=1S/C22H21N2S.BrH/c1-2-15-24-20-7-3-4-8-21(20)25-22(24)14-11-18-9-12-19(13-10-18)23-16-5-6-17-23;/h1,3-4,7-14H,5-6,15-17H2;1H/q+1;/p-1