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16622-21-2 | Benzothiazolium, 3-methyl-2-(phenylmethyl)-, iodide (1:1)
CAS No: 16622-21-2 Catalog No: AG001WKV MDL No:
Product Description
Catalog Number:
AG001WKV
Chemical Name:
Benzothiazolium, 3-methyl-2-(phenylmethyl)-, iodide (1:1)
CAS Number:
16622-21-2
Molecular Formula:
C15H14INS
Molecular Weight:
367.2478
IUPAC Name:
2-benzyl-3-methyl-1,3-benzothiazol-3-ium;iodide
InChI:
InChI=1S/C15H14NS.HI/c1-16-13-9-5-6-10-14(13)17-15(16)11-12-7-3-2-4-8-12;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChI Key:
CPUOVEUALXBVDP-UHFFFAOYSA-M
SMILES:
C[n+]1c(Cc2ccccc2)sc2c1cccc2.[I-]
Properties
Complexity:
249
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
366.989g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
367.248g/mol
Monoisotopic Mass:
366.989g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
32.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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