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460040-91-9 | 3-Methyl-1-(2-methylprop-1-en-1-yl)-1H-1,2,3-benzotriazol-3-ium iodide
CAS No: 460040-91-9 Catalog No: AG01EW2N MDL No:
Product Description
Catalog Number:
AG01EW2N
Chemical Name:
3-Methyl-1-(2-methylprop-1-en-1-yl)-1H-1,2,3-benzotriazol-3-ium iodide
CAS Number:
460040-91-9
Molecular Formula:
C11H14IN3
Molecular Weight:
315.1534
IUPAC Name:
1-methyl-3-(2-methylprop-1-enyl)benzotriazol-1-ium;iodide
InChI:
InChI=1S/C11H14N3.HI/c1-9(2)8-14-11-7-5-4-6-10(11)13(3)12-14;/h4-8H,1-3H3;1H/q+1;/p-1
InChI Key:
YWSCYTQVWPYXQS-UHFFFAOYSA-M
SMILES:
CC(=Cn1n[n+](c2c1cccc2)C)C.[I-]
Properties
Complexity:
233
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.023g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
315.158g/mol
Monoisotopic Mass:
315.023g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
21.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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