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84507-37-9 | [6,6'-Bi-1,4,8,11-tetraazacyclotetradecane]-5,5',7,7'-tetrone
CAS No: 84507-37-9 Catalog No: AG0054Q9 MDL No:
Product Description
Catalog Number:
AG0054Q9
Chemical Name:
[6,6'-Bi-1,4,8,11-tetraazacyclotetradecane]-5,5',7,7'-tetrone
CAS Number:
84507-37-9
Molecular Formula:
C20H38N8O4
Molecular Weight:
454.5669
IUPAC Name:
6-(5,7-dioxo-1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradecane-5,7-dione
InChI:
InChI=1S/C20H38N8O4/c29-17-15(18(30)26-12-8-22-4-1-3-21-7-11-25-17)16-19(31)27-13-9-23-5-2-6-24-10-14-28-20(16)32/h15-16,21-24H,1-14H2,(H,25,29)(H,26,30)(H,27,31)(H,28,32)
InChI Key:
YTTGEHILICKMCH-UHFFFAOYSA-N
SMILES:
O=C1NCCNCCCNCCNC(=O)C1C1C(=O)NCCNCCCNCCNC1=O
Properties
Complexity:
518
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
454.302g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
454.576g/mol
Monoisotopic Mass:
454.302g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
165A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.6
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