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90328-25-9 | Benzothiazolium, 3-ethyl-2-(2-phenyl-1-propenyl)-, iodide
CAS No: 90328-25-9 Catalog No: AG006RQC MDL No:
Product Description
Catalog Number:
AG006RQC
Chemical Name:
Benzothiazolium, 3-ethyl-2-(2-phenyl-1-propenyl)-, iodide
CAS Number:
90328-25-9
Molecular Formula:
C18H18INS
Molecular Weight:
407.3117
IUPAC Name:
3-ethyl-2-(2-phenylprop-1-enyl)-1,3-benzothiazol-3-ium;iodide
InChI:
InChI=1S/C18H18NS.HI/c1-3-19-16-11-7-8-12-17(16)20-18(19)13-14(2)15-9-5-4-6-10-15;/h4-13H,3H2,1-2H3;1H/q+1;/p-1
InChI Key:
PZKNNCQKBSWCPP-UHFFFAOYSA-M
SMILES:
CC[n+]1c(C=C(c2ccccc2)C)sc2c1cccc2.[I-]
Properties
Complexity:
345
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
407.02g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
407.313g/mol
Monoisotopic Mass:
407.02g/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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