2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-(4-iodanylbutyl)-1,3-benzothiazol-3-ium

Systemtic Name: 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-(4-iodanylbutyl)-1,3-benzothiazol-3-ium Openeye Name: 2-[(E)-2-(3,4-dimethoxyphenyl)vinyl]-3-(4-iodobutyl)-1,3-benzothiazol-3-ium CAS Name: 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-(4-iodobutyl)-1,3-benzothiazol-3-ium IUPAC Name: 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-(4-iodobutyl)-1,3-benzothiazol-3-ium Traditional Name: 2-[(E)-2-(3,4-dimethoxyphenyl)vinyl]-3-(4-iodobutyl)-1,3-benzothiazol-3-ium Formula: C21H23INO2S+ MolecularWeight: 480.38229

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C=CC2=[N+](C3=CC=CC=C3S2)CCCCI)OC

Isomeric SMILES

COC1=C(C=C(C=C1)/C=C/C2=[N+](C3=CC=CC=C3S2)CCCCI)OC

InChI

InChI=1S/C21H23INO2S/c1-24-18-11-9-16(15-19(18)25-2)10-12-21-23(14-6-5-13-22)17-7-3-4-8-20(17)26-21/h3-4,7-12,15H,5-6,13-14H2,1-2H3/q+1/b12-10+