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Home > Other Heterocycles > 78668-33-4
78668-33-4 | 3,6,9,12,18-Pentaazabicyclo[12.3.1]octadeca-1(18),14,16-triene
CAS No: 78668-33-4 Catalog No: AG005K09 MDL No:
Product Description
Catalog Number:
AG005K09
Chemical Name:
3,6,9,12,18-Pentaazabicyclo[12.3.1]octadeca-1(18),14,16-triene
CAS Number:
78668-33-4
Molecular Formula:
C13H23N5
Molecular Weight:
249.3552
IUPAC Name:
3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene
InChI:
InChI=1S/C13H23N5/c1-2-12-10-16-8-6-14-4-5-15-7-9-17-11-13(3-1)18-12/h1-3,14-17H,4-11H2
InChI Key:
UJPWFBPXKOLBJT-UHFFFAOYSA-N
SMILES:
C1CNCc2cccc(n2)CNCCNCCN1
Properties
Complexity:
192
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.195g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
249.362g/mol
Monoisotopic Mass:
249.195g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
61A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.4
Literature
| Title | Journal |
|---|---|
| Two macrocyclic pentaaza compounds containing pyridine evaluated as novel chelating agents in copper(II) and nickel(II) overload. | Journal of inorganic biochemistry 20110301 |
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