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89059-18-7 | Benzothiazolium, 6-methyl-3-[2-(1-methylethoxy)-2-oxoethyl]-, bromide
CAS No: 89059-18-7 Catalog No: AG00412U MDL No:
Product Description
Catalog Number:
AG00412U
Chemical Name:
Benzothiazolium, 6-methyl-3-[2-(1-methylethoxy)-2-oxoethyl]-, bromide
CAS Number:
89059-18-7
Molecular Formula:
C13H16BrNO2S
Molecular Weight:
330.2406
IUPAC Name:
propan-2-yl 2-(6-methyl-1,3-benzothiazol-3-ium-3-yl)acetate;bromide
InChI:
InChI=1S/C13H16NO2S.BrH/c1-9(2)16-13(15)7-14-8-17-12-6-10(3)4-5-11(12)14;/h4-6,8-9H,7H2,1-3H3;1H/q+1;/p-1
InChI Key:
RMBPQXSSIKHTCG-UHFFFAOYSA-M
SMILES:
CC(OC(=O)C[n+]1csc2c1ccc(c2)C)C.[Br-]
Properties
Complexity:
283
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:
4
Topological Polar Surface Area:
58.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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