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1742-91-2 | Benzothiazolium, 3-methyl-2-[3-(3-methyl-2(3H)-benzothiazolylidene)-1-propen-1-yl]-, iodide (1:1)
CAS No: 1742-91-2 Catalog No: AG001ZIU MDL No:
Product Description
Catalog Number:
AG001ZIU
Chemical Name:
Benzothiazolium, 3-methyl-2-[3-(3-methyl-2(3H)-benzothiazolylidene)-1-propen-1-yl]-, iodide (1:1)
CAS Number:
1742-91-2
Molecular Formula:
C19H17IN2S2
Molecular Weight:
464.3862
IUPAC Name:
3-methyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;iodide
InChI:
InChI=1S/C19H17N2S2.HI/c1-20-14-8-3-5-10-16(14)22-18(20)12-7-13-19-21(2)15-9-4-6-11-17(15)23-19;/h3-13H,1-2H3;1H/q+1;/p-1
InChI Key:
FRYGPXUFBOGTFP-UHFFFAOYSA-M
SMILES:
Cn1c(=CC=Cc2sc3c([n+]2C)cccc3)sc2c1cccc2.[I-]
EC Number:
217-109-6
Properties
Complexity:
448
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
463.988g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
464.383g/mol
Monoisotopic Mass:
463.988g/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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