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Home > Nitro Compounds > 114661-59-5
114661-59-5 | 1,7-Diazabicyclo[5.5.2]tetradecane, compd. with 2,4,6-trinitrophenol (1:1)
CAS No: 114661-59-5 Catalog No: AG000EYJ MDL No:
Product Description
Catalog Number:
AG000EYJ
Chemical Name:
1,7-Diazabicyclo[5.5.2]tetradecane, compd. with 2,4,6-trinitrophenol (1:1)
CAS Number:
114661-59-5
Molecular Formula:
C18H27N5O7
Molecular Weight:
425.4363
IUPAC Name:
1,7-diazabicyclo[5.5.2]tetradecane;2,4,6-trinitrophenol
InChI:
InChI=1S/C12H24N2.C6H3N3O7/c1-3-7-13-9-5-2-6-10-14(8-4-1)12-11-13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-12H2;1-2,10H
InChI Key:
LIGMAYQOIWUCEZ-UHFFFAOYSA-N
SMILES:
C1CCN2CCCCCN(CC1)CC2.[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O
Properties
Complexity:
420
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
425.191g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
425.442g/mol
Monoisotopic Mass:
425.191g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
164A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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