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47450-63-5 | 3-methyl-2-[2-[(3-methyl-3H-benzothiazol-2-ylidene)methyl]but-1-enyl]benzothiazolium iodide
CAS No: 47450-63-5 Catalog No: AG00E3AF MDL No:
Product Description
Catalog Number:
AG00E3AF
Chemical Name:
3-methyl-2-[2-[(3-methyl-3H-benzothiazol-2-ylidene)methyl]but-1-enyl]benzothiazolium iodide
CAS Number:
47450-63-5
IUPAC Name:
3-methyl-2-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;iodide
InChI:
InChI=1S/C21H21N2S2.HI/c1-4-15(13-20-22(2)16-9-5-7-11-18(16)24-20)14-21-23(3)17-10-6-8-12-19(17)25-21;/h5-14H,4H2,1-3H3;1H/q+1;/p-1
InChI Key:
PXNGPTDWDCOFFI-UHFFFAOYSA-M
EC Number:
256-315-0
Properties
Complexity:
499
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
492.019g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
492.437g/mol
Monoisotopic Mass:
492.019g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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