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89542-54-1 | Benzothiazolium, 6-methyl-3-[(4-methylphenyl)methyl]-, bromide
CAS No: 89542-54-1 Catalog No: AG0040HN MDL No:
Product Description
Catalog Number:
AG0040HN
Chemical Name:
Benzothiazolium, 6-methyl-3-[(4-methylphenyl)methyl]-, bromide
CAS Number:
89542-54-1
Molecular Formula:
C16H16BrNS
Molecular Weight:
334.2739
IUPAC Name:
6-methyl-3-[(4-methylphenyl)methyl]-1,3-benzothiazol-3-ium;bromide
InChI:
InChI=1S/C16H16NS.BrH/c1-12-3-6-14(7-4-12)10-17-11-18-16-9-13(2)5-8-15(16)17;/h3-9,11H,10H2,1-2H3;1H/q+1;/p-1
InChI Key:
ZXBZKXFZHIKUFT-UHFFFAOYSA-M
SMILES:
Cc1ccc(cc1)C[n+]1csc2c1ccc(c2)C.[Br-]
Properties
Complexity:
272
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
333.019g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
334.275g/mol
Monoisotopic Mass:
333.019g/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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