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34263-37-1 | Benzothiazolium,3-(2-propen-1-yl)-2-[3-[3-(2-propen-1-yl)-2(3H)-benzothiazolylidene]-1-propen-1-yl]-,iodide (1:1)
CAS No: 34263-37-1 Catalog No: AG007H0N MDL No:
Product Description
Catalog Number:
AG007H0N
Chemical Name:
Benzothiazolium,3-(2-propen-1-yl)-2-[3-[3-(2-propen-1-yl)-2(3H)-benzothiazolylidene]-1-propen-1-yl]-,iodide (1:1)
CAS Number:
34263-37-1
Molecular Formula:
C23H21IN2S2
Molecular Weight:
516.4607
IUPAC Name:
3-prop-2-enyl-2-[3-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;iodide
InChI:
InChI=1S/C23H21N2S2.HI/c1-3-16-24-18-10-5-7-12-20(18)26-22(24)14-9-15-23-25(17-4-2)19-11-6-8-13-21(19)27-23;/h3-15H,1-2,16-17H2;1H/q+1;/p-1
InChI Key:
YPWICDUMOAZDQH-UHFFFAOYSA-M
SMILES:
C=CCn1c(=CC=Cc2sc3c([n+]2CC=C)cccc3)sc2c1cccc2.[I-]
EC Number:
251-902-8
Properties
Complexity:
549
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
516.019g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
516.459g/mol
Monoisotopic Mass:
516.019g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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