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Home > Nitro Compounds > 89011-44-9
89011-44-9 | Piperazine, 1-(2-ethoxy-2-phenylethyl)-, compd. with 2,4,6-trinitrophenol(1:2)
CAS No: 89011-44-9 Catalog No: AG0044E4 MDL No:
Product Description
Catalog Number:
AG0044E4
Chemical Name:
Piperazine, 1-(2-ethoxy-2-phenylethyl)-, compd. with 2,4,6-trinitrophenol(1:2)
CAS Number:
89011-44-9
Molecular Formula:
C26H28N8O15
Molecular Weight:
692.5451
IUPAC Name:
1-(2-ethoxy-2-phenylethyl)piperazine;2,4,6-trinitrophenol
InChI:
InChI=1S/C14H22N2O.2C6H3N3O7/c1-2-17-14(13-6-4-3-5-7-13)12-16-10-8-15-9-11-16;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-7,14-15H,2,8-12H2,1H3;2*1-2,10H
InChI Key:
OMSUVFWTNFESGP-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.CCOC(c1ccccc1)CN1CCNCC1
Properties
Complexity:
490
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
692.167g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
17
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
692.551g/mol
Monoisotopic Mass:
692.167g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
340A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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