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53213-89-1 | 3,3'-DIOCTYLTHIACARBOCYANINE IODIDE
CAS No: 53213-89-1 Catalog No: AG00DVFI MDL No:
Product Description
Catalog Number:
AG00DVFI
Chemical Name:
3,3'-DIOCTYLTHIACARBOCYANINE IODIDE
CAS Number:
53213-89-1
IUPAC Name:
(2Z)-3-octyl-2-[(E)-3-(3-octyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;iodide
InChI:
InChI=1S/C33H45N2S2.HI/c1-3-5-7-9-11-17-26-34-28-20-13-15-22-30(28)36-32(34)24-19-25-33-35(27-18-12-10-8-6-4-2)29-21-14-16-23-31(29)37-33;/h13-16,19-25H,3-12,17-18,26-27H2,1-2H3;1H/q+1;/p-1
InChI Key:
MYIUORMVYDSCRZ-UHFFFAOYSA-M
Properties
Complexity:
636
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
660.207g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
660.761g/mol
Monoisotopic Mass:
660.207g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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