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Home > Nitro Compounds > 128924-90-3
128924-90-3 | 1,4,7,10-Tetraazacyclotridecane, 12-[(4-nitrophenyl)methyl]-
CAS No: 128924-90-3 Catalog No: AG000YK6 MDL No:
Product Description
Catalog Number:
AG000YK6
Chemical Name:
1,4,7,10-Tetraazacyclotridecane, 12-[(4-nitrophenyl)methyl]-
CAS Number:
128924-90-3
Molecular Formula:
C16H27N5O2
Molecular Weight:
321.4179
IUPAC Name:
12-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclotridecane
InChI:
InChI=1S/C16H27N5O2/c22-21(23)16-3-1-14(2-4-16)11-15-12-19-9-7-17-5-6-18-8-10-20-13-15/h1-4,15,17-20H,5-13H2
InChI Key:
YJFOWIDQOUPXLC-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)CC1CNCCNCCNCCNC1
Properties
Complexity:
315
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.216g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
321.425g/mol
Monoisotopic Mass:
321.216g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
93.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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