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Home > Nitro Compounds > 113872-15-4
113872-15-4 | 1,8-Diazabicyclo[6.4.3]pentadecane, compd. with 2,4,6-trinitrophenol (1:1)
CAS No: 113872-15-4 Catalog No: AG0009Z5 MDL No:
Product Description
Catalog Number:
AG0009Z5
Chemical Name:
1,8-Diazabicyclo[6.4.3]pentadecane, compd. with 2,4,6-trinitrophenol (1:1)
CAS Number:
113872-15-4
Molecular Formula:
C19H29N5O7
Molecular Weight:
439.4629
IUPAC Name:
1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol
InChI:
InChI=1S/C13H26N2.C6H3N3O7/c1-2-4-9-15-11-6-5-10-14(8-3-1)12-7-13-15;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-13H2;1-2,10H
InChI Key:
AETRBFPZCWVJDR-UHFFFAOYSA-N
SMILES:
C1CCCN2CCCN(CC1)CCCC2.[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O
Properties
Complexity:
444
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
439.207g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
439.469g/mol
Monoisotopic Mass:
439.207g/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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