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83846-69-9 | 3-Ethyl-2-[(3-((E)-3-[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]-1-propenyl)-5,5-dimethyl-2-cyclohexen-1-ylidene)methyl]-1,3-benzothiazol-3-iumiodide
CAS No: 83846-69-9 Catalog No: AG01E9QI MDL No:
Product Description
Catalog Number:
AG01E9QI
Chemical Name:
3-Ethyl-2-[(3-((E)-3-[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]-1-propenyl)-5,5-dimethyl-2-cyclohexen-1-ylidene)methyl]-1,3-benzothiazol-3-iumiodide
CAS Number:
83846-69-9
IUPAC Name:
(2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;iodide
InChI:
InChI=1S/C30H33N2S2.HI/c1-5-31-24-13-7-9-15-26(24)33-28(31)17-11-12-22-18-23(21-30(3,4)20-22)19-29-32(6-2)25-14-8-10-16-27(25)34-29;/h7-19H,5-6,20-21H2,1-4H3;1H/q+1;/p-1
InChI Key:
XIKBXWGLIPMDCY-UHFFFAOYSA-M
EC Number:
281-047-6
Properties
Complexity:
854
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
3
Exact Mass:
612.113g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
612.632g/mol
Monoisotopic Mass:
612.113g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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