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53213-96-0 | 3-PENTYL-2-((1E,3E)-5-[3-PENTYL-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]-1,3-PENTADIENYL)-1,3-BENZOTHIAZOL-3-IUM IODIDE
CAS No: 53213-96-0 Catalog No: AG00DITC MDL No:
Product Description
Catalog Number:
AG00DITC
Chemical Name:
3-PENTYL-2-((1E,3E)-5-[3-PENTYL-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]-1,3-PENTADIENYL)-1,3-BENZOTHIAZOL-3-IUM IODIDE
CAS Number:
53213-96-0
IUPAC Name:
3-pentyl-2-[5-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole;iodide
InChI:
InChI=1S/C29H35N2S2.HI/c1-3-5-14-22-30-24-16-10-12-18-26(24)32-28(30)20-8-7-9-21-29-31(23-15-6-4-2)25-17-11-13-19-27(25)33-29;/h7-13,16-21H,3-6,14-15,22-23H2,1-2H3;1H/q+1;/p-1
InChI Key:
IDGJDXHDJJPLIE-UHFFFAOYSA-M
Properties
Complexity:
618
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
602.129g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
602.637g/mol
Monoisotopic Mass:
602.129g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
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