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2783-73-5 | Benzothiazolium, 3-methyl-2-[2-methyl-3-(3-methyl-2(3H)-benzothiazolylidene)-1-propen-1-yl]-, iodide (1:1)
CAS No: 2783-73-5 Catalog No: AG002UVK MDL No:
Product Description
Catalog Number:
AG002UVK
Chemical Name:
Benzothiazolium, 3-methyl-2-[2-methyl-3-(3-methyl-2(3H)-benzothiazolylidene)-1-propen-1-yl]-, iodide (1:1)
CAS Number:
2783-73-5
Molecular Formula:
C20H19IN2S2
Molecular Weight:
478.4127
IUPAC Name:
3-methyl-2-[2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;iodide
InChI:
InChI=1S/C20H19N2S2.HI/c1-14(12-19-21(2)15-8-4-6-10-17(15)23-19)13-20-22(3)16-9-5-7-11-18(16)24-20;/h4-13H,1-3H3;1H/q+1;/p-1
InChI Key:
SYAZKCDPODSEIR-UHFFFAOYSA-M
SMILES:
CC(=Cc1sc2c([n+]1C)cccc2)C=c1sc2c(n1C)cccc2.[I-]
EC Number:
220-490-1
Properties
Complexity:
485
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
478.003g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
478.41g/mol
Monoisotopic Mass:
478.003g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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