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127236-85-5 | 1-(1H-1,2,3-Benzotriazol-1-ylmethyl)-1,4-diazabicyclo[2.2.2]octan-1-ium iodide
CAS No: 127236-85-5 Catalog No: AG01ERMD MDL No:MFCD00958611
Product Description
Catalog Number:
AG01ERMD
Chemical Name:
1-(1H-1,2,3-Benzotriazol-1-ylmethyl)-1,4-diazabicyclo[2.2.2]octan-1-ium iodide
CAS Number:
127236-85-5
Molecular Formula:
C13H18IN5
Molecular Weight:
371.2200
MDL Number:
MFCD00958611
IUPAC Name:
1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)benzotriazole;iodide
InChI:
InChI=1S/C13H18N5.HI/c1-2-4-13-12(3-1)14-15-17(13)11-18-8-5-16(6-9-18)7-10-18;/h1-4H,5-11H2;1H/q+1;/p-1
InChI Key:
ZXTNRWYEYOCNCX-UHFFFAOYSA-M
SMILES:
c1ccc2c(c1)n(nn2)C[N+]12CCN(CC1)CC2.[I-]
Properties
Complexity:
299
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
371.061g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
371.226g/mol
Monoisotopic Mass:
371.061g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
34A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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