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89059-17-6 | Benzothiazolium, 6-methyl-3-(2-oxo-2-propoxyethyl)-, bromide
CAS No: 89059-17-6 Catalog No: AG0041K0 MDL No:
Product Description
Catalog Number:
AG0041K0
Chemical Name:
Benzothiazolium, 6-methyl-3-(2-oxo-2-propoxyethyl)-, bromide
CAS Number:
89059-17-6
Molecular Formula:
C13H16BrNO2S
Molecular Weight:
330.2406
IUPAC Name:
propyl 2-(6-methyl-1,3-benzothiazol-3-ium-3-yl)acetate;bromide
InChI:
InChI=1S/C13H16NO2S.BrH/c1-3-6-16-13(15)8-14-9-17-12-7-10(2)4-5-11(12)14;/h4-5,7,9H,3,6,8H2,1-2H3;1H/q+1;/p-1
InChI Key:
GWSNFQVDKLVINC-UHFFFAOYSA-M
SMILES:
CCCOC(=O)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:
329.009g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
330.24g/mol
Monoisotopic Mass:
329.009g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
58.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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