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81067-47-2 | Benzothiazolium, 3-ethyl-2-(2-phenylethenyl)-, iodide
CAS No: 81067-47-2 Catalog No: AG005625 MDL No:
Product Description
Catalog Number:
AG005625
Chemical Name:
Benzothiazolium, 3-ethyl-2-(2-phenylethenyl)-, iodide
CAS Number:
81067-47-2
Molecular Formula:
C17H16INS
Molecular Weight:
393.2851
IUPAC Name:
3-ethyl-2-(2-phenylethenyl)-1,3-benzothiazol-3-ium;iodide
InChI:
InChI=1S/C17H16NS.HI/c1-2-18-15-10-6-7-11-16(15)19-17(18)13-12-14-8-4-3-5-9-14;/h3-13H,2H2,1H3;1H/q+1;/p-1
InChI Key:
NPWVWNNPSKMMTG-UHFFFAOYSA-M
SMILES:
CC[n+]1c(C=Cc2ccccc2)sc2c1cccc2.[I-]
Properties
Complexity:
308
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
393.005g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
393.286g/mol
Monoisotopic Mass:
393.005g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
32.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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