2-[2-[(E)-2-(4-octoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl ethanoate

Systemtic Name: 2-[2-[(E)-2-(4-octoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl ethanoate Openeye Name: 2-[2-[(E)-2-(4-octoxyphenyl)vinyl]-1,3-benzothiazol-3-ium-3-yl]ethyl acetate CAS Name: acetic acid 2-[2-[(E)-2-(4-octoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl ester IUPAC Name: 2-[2-[(E)-2-(4-octoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl acetate Traditional Name: acetic acid 2-[2-[(E)-2-(4-octoxyphenyl)vinyl]-1,3-benzothiazol-3-ium-3-yl]ethyl ester Formula: C27H34NO3S+ MolecularWeight: 452.62876

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC1=CC=C(C=C1)C=CC2=[N+](C3=CC=CC=C3S2)CCOC(=O)C

Isomeric SMILES

CCCCCCCCOC1=CC=C(C=C1)/C=C/C2=[N+](C3=CC=CC=C3S2)CCOC(=O)C

InChI

InChI=1S/C27H34NO3S/c1-3-4-5-6-7-10-20-31-24-16-13-23(14-17-24)15-18-27-28(19-21-30-22(2)29)25-11-8-9-12-26(25)32-27/h8-9,11-18H,3-7,10,19-21H2,1-2H3/q+1/b18-15+