3-methyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide

Systemtic Name: 3-methyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide Openeye Name: 3-methyl-2-[2-(4-pyrrolidin-1-ylphenyl)vinyl]-1,3-benzothiazol-3-ium iodide CAS Name: 3-methyl-2-[2-[4-(1-pyrrolidinyl)phenyl]ethenyl]-1,3-benzothiazol-3-ium iodide IUPAC Name: 3-methyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide Traditional Name: 3-methyl-2-[2-(4-pyrrolidinophenyl)vinyl]-1,3-benzothiazol-3-ium iodide Formula: C20H21IN2S MolecularWeight: 448.36361

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N4CCCC4.[I-]

Isomeric SMILES

C[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N4CCCC4.[I-]

InChI

InChI=1S/C20H21N2S.HI/c1-21-18-6-2-3-7-19(18)23-20(21)13-10-16-8-11-17(12-9-16)22-14-4-5-15-22;/h2-3,6-13H,4-5,14-15H2,1H3;1H/q+1;/p-1