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80056-69-5 | 1,9-Nonanediamine, compd. with 2,4,6-trinitrophenol (1:2)
CAS No: 80056-69-5 Catalog No: AG005DI6 MDL No:
Product Description
Catalog Number:
AG005DI6
Chemical Name:
1,9-Nonanediamine, compd. with 2,4,6-trinitrophenol (1:2)
CAS Number:
80056-69-5
Molecular Formula:
C21H28N8O14
Molecular Weight:
616.4922
IUPAC Name:
nonane-1,9-diamine;2,4,6-trinitrophenol
InChI:
InChI=1S/C9H22N2.2C6H3N3O7/c10-8-6-4-2-1-3-5-7-9-11;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-11H2;2*1-2,10H
InChI Key:
BCBVTTFCTCVWPY-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.NCCCCCCCCCN
Properties
Complexity:
348
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
616.172g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
616.497g/mol
Monoisotopic Mass:
616.172g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
367A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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