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59170-49-9 | 3-ETHYL-2-((E)-2-[5-((Z)-2-[3-ETHYL-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]ETHYLIDENE)-2H-PYRAN-3(6H)-YL]ETHENYL)-1,3-BENZOTHIAZOL-3-IUM IODIDE
CAS No: 59170-49-9 Catalog No: AG00ETGM MDL No:
Product Description
Catalog Number:
AG00ETGM
Chemical Name:
3-ETHYL-2-((E)-2-[5-((Z)-2-[3-ETHYL-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]ETHYLIDENE)-2H-PYRAN-3(6H)-YL]ETHENYL)-1,3-BENZOTHIAZOL-3-IUM IODIDE
CAS Number:
59170-49-9
IUPAC Name:
3-ethyl-2-[2-[3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]-1,3-benzothiazole;iodide
InChI:
InChI=1S/C27H27N2OS2.HI/c1-3-28-22-9-5-7-11-24(22)31-26(28)15-13-20-17-21(19-30-18-20)14-16-27-29(4-2)23-10-6-8-12-25(23)32-27;/h5-17H,3-4,18-19H2,1-2H3;1H/q+1;/p-1
InChI Key:
VYEFWIXDKUNBBA-UHFFFAOYSA-M
Properties
Complexity:
729
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
586.061g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
586.55g/mol
Monoisotopic Mass:
586.061g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
69.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
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